[(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride

C65H65Cl6F3N6O16 — CID 160818943

IUPAC[(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(C1)C2.Cl.O=C(Cl)C12CC(C(=O)Cl)(C1)C2.O=C(O)C(F)(F)F.O=C(O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C35H34Cl2N4O6.C14H15ClN2O2.C7H6Cl2O2.C7H8O4.C2HF3O2.ClH/c1-16-9-38-30-24(46-18(3)42)5-22-28(26(16)30)20(7-36)11-40(22)32(44)34-13-35(14-34,15-34)33(45)41-12-21(8-37)29-23(41)6-25(47-19(4)43)31-27(29)17(2)10-39-31;1-7-5-17-14-11(19-8(2)18)3-10-13(12(7)14)9(4-15)6-16-10;8-4(10)6-1-7(2-6,3-6)5(9)11;8-4(9)6-1-7(2-6,3-6)5(10)11;3-2(4,5)1(6)7;/h5-6,9-10,20-21,38-39H,7-8,11-15H2,1-4H3;3,5,9,16-17H,4,6H2,1-2H3;1-3H2;1-3H2,(H,8,9)(H,10,11);(H,6,7);1H/t20-,21-,34?,35?;9-;;;;/m11..../s1
InChIKeySEZSFCHIDIASBB-RLVNRXHUSA-N
MW1455.97 g/mol
LogP12.54
Rot. Bonds12

About [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride

[(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 160818943) has the molecular formula C65H65Cl6F3N6O16 and a molecular weight of 1455.97 g/mol. Its IUPAC name is [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name[(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID160818943
Molecular FormulaC65H65Cl6F3N6O16
Molecular Weight1455.97 g/mol
Exact Mass1452.25
IUPAC Name[(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(C1)C2.Cl.O=C(Cl)C12CC(C(=O)Cl)(C1)C2.O=C(O)C(F)(F)F.O=C(O)C12CC(C(=O)O)(C1)C2
InChIInChI=1S/C35H34Cl2N4O6.C14H15ClN2O2.C7H6Cl2O2.C7H8O4.C2HF3O2.ClH/c1-16-9-38-30-24(46-18(3)42)5-22-28(26(16)30)20(7-36)11-40(22)32(44)34-13-35(14-34,15-34)33(45)41-12-21(8-37)29-23(41)6-25(47-19(4)43)31-27(29)17(2)10-39-31;1-7-5-17-14-11(19-8(2)18)3-10-13(12(7)14)9(4-15)6-16-10;8-4(10)6-1-7(2-6,3-6)5(9)11;8-4(9)6-1-7(2-6,3-6)5(10)11;3-2(4,5)1(6)7;/h5-6,9-10,20-21,38-39H,7-8,11-15H2,1-4H3;3,5,9,16-17H,4,6H2,1-2H3;1-3H2;1-3H2,(H,8,9)(H,10,11);(H,6,7);1H/t20-,21-,34?,35?;9-;;;;/m11..../s1
InChIKeySEZSFCHIDIASBB-RLVNRXHUSA-N
XLogP12.54
TPSA324.96 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001455.97
LogP ≤ 512.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride (CID 160818943) is [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride is CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2.CC(=O)Oc1cc2c(c3c(C)c[nH]c13)[C@H](CCl)CN2C(=O)C12CC(C(=O)N3C[C@@H](CCl)c4c3cc(OC(C)=O)c3[nH]cc(C)c43)(C1)C2.Cl.O=C(Cl)C12CC(C(=O)Cl)(C1)C2.O=C(O)C(F)(F)F.O=C(O)C12CC(C(=O)O)(C1)C2.
What is the InChIKey of [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is SEZSFCHIDIASBB-RLVNRXHUSA-N. The full InChI is InChI=1S/C35H34Cl2N4O6.C14H15ClN2O2.C7H6Cl2O2.C7H8O4.C2HF3O2.ClH/c1-16-9-38-30-24(46-18(3)42)5-22-28(26(16)30)20(7-36)11-40(22)32(44)34-13-35(14-34,15-34)33(45)41-12-21(8-37)29-23(41)6-25(47-19(4)43)31-27(29)17(2)10-39-31;1-7-5-17-14-11(19-8(2)18)3-10-13(12(7)14)9(4-15)6-16-10;8-4(10)6-1-7(2-6,3-6)5(9)11;8-4(9)6-1-7(2-6,3-6)5(10)11;3-2(4,5)1(6)7;/h5-6,9-10,20-21,38-39H,7-8,11-15H2,1-4H3;3,5,9,16-17H,4,6H2,1-2H3;1-3H2;1-3H2,(H,8,9)(H,10,11);(H,6,7);1H/t20-,21-,34?,35?;9-;;;;/m11..../s1.
What are the key properties of [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride?
[(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 1455.97 g/mol, XLogP of 12.54, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-6-[3-[(8S)-4-acetyloxy-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carbonyl]bicyclo[1.1.1]pentane-1-carbonyl]-8-(chloromethyl)-1-methyl-7,8-dihydro-3H-pyrrolo[3,2-e]indol-4-yl] acetate;bicyclo[1.1.1]pentane-1,3-dicarbonyl chloride;bicyclo[1.1.1]pentane-1,3-dicarboxylic acid;[(8S)-8-(chloromethyl)-1-methyl-3,6,7,8-tetrahydropyrrolo[3,2-e]indol-4-yl] acetate;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 160818943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).