tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole

C123H143BrClF12IN16O22 — CID 162234572

IUPACtert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole
SMILESCC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCn1nc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCn1nc(-c2ccc(OC(F)(F)F)cc2)c2cc(CO)ccc21.Cc1ccc2c(c1)C=NC2.Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)nn2CCCNC(=O)OC(C)(C)C.Cc1ccc2c(cnn2CCCNC(=O)OC(C)(C)C)c1.Clc1ccccc1CN1CCNCC1.FC(F)(F)Oc1ccc(I)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H26F3N3O4.C23H24F3N3O4.C23H26F3N3O3.C16H23N3O2.C11H15ClN2.C9H9N.C8H16BrNO2.C7H4F3IO.3CO2/c2*1-22(2,3)33-21(31)27-11-4-12-29-19-10-5-15(14-30)13-18(19)20(28-29)16-6-8-17(9-7-16)32-23(24,25)26;1-15-6-11-19-18(14-15)20(16-7-9-17(10-8-16)31-23(24,25)26)28-29(19)13-5-12-27-21(30)32-22(2,3)4;1-12-6-7-14-13(10-12)11-18-19(14)9-5-8-17-15(20)21-16(2,3)4;12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14;1-7-2-3-8-5-10-6-9(8)4-7;1-8(2,3)12-7(11)10-6-4-5-9;8-7(9,10)12-6-3-1-5(11)2-4-6;3*2-1-3/h5-10,13,30H,4,11-12,14H2,1-3H3,(H,27,31);5-10,13-14H,4,11-12H2,1-3H3,(H,27,31);6-11,14H,5,12-13H2,1-4H3,(H,27,30);6-7,10-11H,5,8-9H2,1-4H3,(H,17,20);1-4,13H,5-9H2;2-4,6H,5H2,1H3;4-6H2,1-3H3,(H,10,11);1-4H;;;
InChIKeyZVWUDANHEQJWMJ-UHFFFAOYSA-N
MW2667.82 g/mol
LogP26.83
Rot. Bonds30

About tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole

tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole (PubChem CID 162234572) has the molecular formula C123H143BrClF12IN16O22 and a molecular weight of 2667.82 g/mol. Its IUPAC name is tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole.

Molecular Properties

Compound Nametert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole
PubChem CID162234572
Molecular FormulaC123H143BrClF12IN16O22
Molecular Weight2667.82 g/mol
Exact Mass2664.83
IUPAC Nametert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole
SMILESCC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCn1nc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCn1nc(-c2ccc(OC(F)(F)F)cc2)c2cc(CO)ccc21.Cc1ccc2c(c1)C=NC2.Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)nn2CCCNC(=O)OC(C)(C)C.Cc1ccc2c(cnn2CCCNC(=O)OC(C)(C)C)c1.Clc1ccccc1CN1CCNCC1.FC(F)(F)Oc1ccc(I)cc1.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C23H26F3N3O4.C23H24F3N3O4.C23H26F3N3O3.C16H23N3O2.C11H15ClN2.C9H9N.C8H16BrNO2.C7H4F3IO.3CO2/c2*1-22(2,3)33-21(31)27-11-4-12-29-19-10-5-15(14-30)13-18(19)20(28-29)16-6-8-17(9-7-16)32-23(24,25)26;1-15-6-11-19-18(14-15)20(16-7-9-17(10-8-16)31-23(24,25)26)28-29(19)13-5-12-27-21(30)32-22(2,3)4;1-12-6-7-14-13(10-12)11-18-19(14)9-5-8-17-15(20)21-16(2,3)4;12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14;1-7-2-3-8-5-10-6-9(8)4-7;1-8(2,3)12-7(11)10-6-4-5-9;8-7(9,10)12-6-3-1-5(11)2-4-6;3*2-1-3/h5-10,13,30H,4,11-12,14H2,1-3H3,(H,27,31);5-10,13-14H,4,11-12H2,1-3H3,(H,27,31);6-11,14H,5,12-13H2,1-4H3,(H,27,30);6-7,10-11H,5,8-9H2,1-4H3,(H,17,20);1-4,13H,5-9H2;2-4,6H,5H2,1H3;4-6H2,1-3H3,(H,10,11);1-4H;;;
InChIKeyZVWUDANHEQJWMJ-UHFFFAOYSA-N
XLogP26.83
TPSA467.20 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002667.82
LogP ≤ 526.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole with MolForge

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Related Compounds

tert-butyl N-[3-(3-bromo-5-formylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[3-(5-formyl-3-methylindol-1-yl)propyl]carbamate;tert-butyl N-[[2-[5-formyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]carbamate;tert-butyl N-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate;1-[(2-chlorophenyl)methyl]piperazine
CID 157309082
lithium;tert-butyl N-(3-bromopropyl)carbamate;1-[(2-chlorophenyl)methyl]piperazine;methyl 3-bromo-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-5-carboxylate;methyl 1H-indene-5-carboxylate;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-5-carboxylate;methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-[4-(trifluoromethoxy)phenyl]indole-5-carboxylate;1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-[4-(trifluoromethoxy)phenyl]indole-5-carboxylic acid;hydroxide;hydrate
CID 159210402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole?
The IUPAC name of tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole (CID 162234572) is tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole.
What is the SMILES notation for tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole?
The canonical SMILES for tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole is CC(C)(C)OC(=O)NCCCBr.CC(C)(C)OC(=O)NCCCn1nc(-c2ccc(OC(F)(F)F)cc2)c2cc(C=O)ccc21.CC(C)(C)OC(=O)NCCCn1nc(-c2ccc(OC(F)(F)F)cc2)c2cc(CO)ccc21.Cc1ccc2c(c1)C=NC2.Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)nn2CCCNC(=O)OC(C)(C)C.Cc1ccc2c(cnn2CCCNC(=O)OC(C)(C)C)c1.Clc1ccccc1CN1CCNCC1.FC(F)(F)Oc1ccc(I)cc1.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole?
The InChIKey is ZVWUDANHEQJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4.C23H24F3N3O4.C23H26F3N3O3.C16H23N3O2.C11H15ClN2.C9H9N.C8H16BrNO2.C7H4F3IO.3CO2/c2*1-22(2,3)33-21(31)27-11-4-12-29-19-10-5-15(14-30)13-18(19)20(28-29)16-6-8-17(9-7-16)32-23(24,25)26;1-15-6-11-19-18(14-15)20(16-7-9-17(10-8-16)31-23(24,25)26)28-29(19)13-5-12-27-21(30)32-22(2,3)4;1-12-6-7-14-13(10-12)11-18-19(14)9-5-8-17-15(20)21-16(2,3)4;12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14;1-7-2-3-8-5-10-6-9(8)4-7;1-8(2,3)12-7(11)10-6-4-5-9;8-7(9,10)12-6-3-1-5(11)2-4-6;3*2-1-3/h5-10,13,30H,4,11-12,14H2,1-3H3,(H,27,31);5-10,13-14H,4,11-12H2,1-3H3,(H,27,31);6-11,14H,5,12-13H2,1-4H3,(H,27,30);6-7,10-11H,5,8-9H2,1-4H3,(H,17,20);1-4,13H,5-9H2;2-4,6H,5H2,1H3;4-6H2,1-3H3,(H,10,11);1-4H;;;.
What are the key properties of tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole?
tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole has a molecular weight of 2667.82 g/mol, XLogP of 26.83, 30 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopropyl)carbamate;tert-butyl N-[3-[5-formyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-[5-(hydroxymethyl)-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tert-butyl N-[3-(5-methylindazol-1-yl)propyl]carbamate;tert-butyl N-[3-[5-methyl-3-[4-(trifluoromethoxy)phenyl]indazol-1-yl]propyl]carbamate;tris(carbon dioxide);1-[(2-chlorophenyl)methyl]piperazine;1-iodo-4-(trifluoromethoxy)benzene;5-methyl-1H-isoindole is sourced from PubChem (CID 162234572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).