acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

C165H205Cl4F3N18O30 — CID 157396765

IUPACacetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCC(=O)O.CC(C)(C)OC(=O)N[C@@H](CO)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.COC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC[C@H](N)Cc1c[nH]c2ccccc12.COC[C@H](N)Cc1c[nH]c2ccccc12.COC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CC3)cc2F)N1.COC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CC3)cc2F)N1C(=O)CCl.Cl.O=C(Cl)CCl.O=Cc1ccc(C(=O)CC2CC2)cc1F
InChIInChI=1S/C25H25ClFN3O3.C23H24FN3O2.C22H30N2O6.C22H32N2O5.C21H30N2O5.C12H11FO2.C12H14N2O2.2C12H16N2O.C2H2Cl2O.C2H4O2.ClH/c1-33-13-16-11-19-17-4-2-3-5-21(17)29-23(19)24(30(16)22(31)12-26)18-9-6-14(10-20(18)27)25(32)28-15-7-8-15;1-29-12-15-11-18-16-4-2-3-5-20(16)27-22(18)21(25-15)17-9-6-13(10-19(17)24)23(28)26-14-7-8-14;1-21(2,3)29-19(26)23-16(18(25)28-7)12-14-13-24(20(27)30-22(4,5)6)17-11-9-8-10-15(14)17;1-21(2,3)28-19(25)23-16(14-27-7)12-15-13-24(20(26)29-22(4,5)6)18-11-9-8-10-17(15)18;1-20(2,3)27-18(25)22-15(13-24)11-14-12-23(19(26)28-21(4,5)6)17-10-8-7-9-16(14)17;13-11-6-9(3-4-10(11)7-14)12(15)5-8-1-2-8;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;2*1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;3-1-2(4)5;1-2(3)4;/h2-6,9-10,15-16,24,29H,7-8,11-13H2,1H3,(H,28,32);2-6,9-10,14-15,21,25,27H,7-8,11-12H2,1H3,(H,26,28);8-11,13,16H,12H2,1-7H3,(H,23,26);8-11,13,16H,12,14H2,1-7H3,(H,23,25);7-10,12,15,24H,11,13H2,1-6H3,(H,22,25);3-4,6-8H,1-2,5H2;2-5,7,10,14H,6,13H2,1H3;2*2-5,7,10,14H,6,8,13H2,1H3;1H2;1H3,(H,3,4);1H/t16-,24+;15-,21+;2*16-;15-;;3*10-;;;/m11111.111.../s1
InChIKeyKEGZXOAINMSYIL-OJCHNGNQSA-N
MW3119.36 g/mol
LogP28.47
Rot. Bonds40

About acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride

acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (PubChem CID 157396765) has the molecular formula C165H205Cl4F3N18O30 and a molecular weight of 3119.36 g/mol. Its IUPAC name is acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.

Molecular Properties

Compound Nameacetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
PubChem CID157396765
Molecular FormulaC165H205Cl4F3N18O30
Molecular Weight3119.36 g/mol
Exact Mass3115.38
IUPAC Nameacetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
SMILESCC(=O)O.CC(C)(C)OC(=O)N[C@@H](CO)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.COC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC[C@H](N)Cc1c[nH]c2ccccc12.COC[C@H](N)Cc1c[nH]c2ccccc12.COC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CC3)cc2F)N1.COC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CC3)cc2F)N1C(=O)CCl.Cl.O=C(Cl)CCl.O=Cc1ccc(C(=O)CC2CC2)cc1F
InChIInChI=1S/C25H25ClFN3O3.C23H24FN3O2.C22H30N2O6.C22H32N2O5.C21H30N2O5.C12H11FO2.C12H14N2O2.2C12H16N2O.C2H2Cl2O.C2H4O2.ClH/c1-33-13-16-11-19-17-4-2-3-5-21(17)29-23(19)24(30(16)22(31)12-26)18-9-6-14(10-20(18)27)25(32)28-15-7-8-15;1-29-12-15-11-18-16-4-2-3-5-20(16)27-22(18)21(25-15)17-9-6-13(10-19(17)24)23(28)26-14-7-8-14;1-21(2,3)29-19(26)23-16(18(25)28-7)12-14-13-24(20(27)30-22(4,5)6)17-11-9-8-10-15(14)17;1-21(2,3)28-19(25)23-16(14-27-7)12-15-13-24(20(26)29-22(4,5)6)18-11-9-8-10-17(15)18;1-20(2,3)27-18(25)22-15(13-24)11-14-12-23(19(26)28-21(4,5)6)17-10-8-7-9-16(14)17;13-11-6-9(3-4-10(11)7-14)12(15)5-8-1-2-8;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;2*1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;3-1-2(4)5;1-2(3)4;/h2-6,9-10,15-16,24,29H,7-8,11-13H2,1H3,(H,28,32);2-6,9-10,14-15,21,25,27H,7-8,11-12H2,1H3,(H,26,28);8-11,13,16H,12H2,1-7H3,(H,23,26);8-11,13,16H,12,14H2,1-7H3,(H,23,25);7-10,12,15,24H,11,13H2,1-6H3,(H,22,25);3-4,6-8H,1-2,5H2;2-5,7,10,14H,6,13H2,1H3;2*2-5,7,10,14H,6,8,13H2,1H3;1H2;1H3,(H,3,4);1H/t16-,24+;15-,21+;2*16-;15-;;3*10-;;;/m11111.111.../s1
InChIKeyKEGZXOAINMSYIL-OJCHNGNQSA-N
XLogP28.47
TPSA663.72 Ų
H-Bond Donors16
H-Bond Acceptors36
Rotatable Bonds40
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003119.36
LogP ≤ 528.47
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The IUPAC name of acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride (CID 157396765) is acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride.
What is the SMILES notation for acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The canonical SMILES for acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is CC(=O)O.CC(C)(C)OC(=O)N[C@@H](CO)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.COC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC(=O)[C@H](N)Cc1c[nH]c2ccccc12.COC[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.COC[C@H](N)Cc1c[nH]c2ccccc12.COC[C@H](N)Cc1c[nH]c2ccccc12.COC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CC3)cc2F)N1.COC[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NC3CC3)cc2F)N1C(=O)CCl.Cl.O=C(Cl)CCl.O=Cc1ccc(C(=O)CC2CC2)cc1F.
What is the InChIKey of acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
The InChIKey is KEGZXOAINMSYIL-OJCHNGNQSA-N. The full InChI is InChI=1S/C25H25ClFN3O3.C23H24FN3O2.C22H30N2O6.C22H32N2O5.C21H30N2O5.C12H11FO2.C12H14N2O2.2C12H16N2O.C2H2Cl2O.C2H4O2.ClH/c1-33-13-16-11-19-17-4-2-3-5-21(17)29-23(19)24(30(16)22(31)12-26)18-9-6-14(10-20(18)27)25(32)28-15-7-8-15;1-29-12-15-11-18-16-4-2-3-5-20(16)27-22(18)21(25-15)17-9-6-13(10-19(17)24)23(28)26-14-7-8-14;1-21(2,3)29-19(26)23-16(18(25)28-7)12-14-13-24(20(27)30-22(4,5)6)17-11-9-8-10-15(14)17;1-21(2,3)28-19(25)23-16(14-27-7)12-15-13-24(20(26)29-22(4,5)6)18-11-9-8-10-17(15)18;1-20(2,3)27-18(25)22-15(13-24)11-14-12-23(19(26)28-21(4,5)6)17-10-8-7-9-16(14)17;13-11-6-9(3-4-10(11)7-14)12(15)5-8-1-2-8;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;2*1-15-8-10(13)6-9-7-14-12-5-3-2-4-11(9)12;3-1-2(4)5;1-2(3)4;/h2-6,9-10,15-16,24,29H,7-8,11-13H2,1H3,(H,28,32);2-6,9-10,14-15,21,25,27H,7-8,11-12H2,1H3,(H,26,28);8-11,13,16H,12H2,1-7H3,(H,23,26);8-11,13,16H,12,14H2,1-7H3,(H,23,25);7-10,12,15,24H,11,13H2,1-6H3,(H,22,25);3-4,6-8H,1-2,5H2;2-5,7,10,14H,6,13H2,1H3;2*2-5,7,10,14H,6,8,13H2,1H3;1H2;1H3,(H,3,4);1H/t16-,24+;15-,21+;2*16-;15-;;3*10-;;;/m11111.111.../s1.
What are the key properties of acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride?
acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride has a molecular weight of 3119.36 g/mol, XLogP of 28.47, 40 rotatable bonds, 16 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl 3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate;tert-butyl 3-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate;2-chloroacetyl chloride;4-[(1S,3R)-2-(2-chloroacetyl)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzamide;4-(2-cyclopropylacetyl)-2-fluorobenzaldehyde;N-cyclopropyl-3-fluoro-4-[(1S,3R)-3-(methoxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]benzamide;bis((2R)-1-(1H-indol-3-yl)-3-methoxypropan-2-amine);methyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride is sourced from PubChem (CID 157396765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).