4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide

C36H30ClN5O3 — CID 46240931

IUPAC4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccc(N)cc3)cc1)n2C
InChIInChI=1S/C36H30ClN5O3/c1-20-4-3-5-27-31(43)17-30-33(32(20)27)24(18-37)19-42(30)36(45)23-10-15-29-28(16-23)40-34(41(29)2)21-8-13-26(14-9-21)39-35(44)22-6-11-25(38)12-7-22/h3-17,24,43H,18-19,38H2,1-2H3,(H,39,44)/t24-/m1/s1
InChIKeyGPYCMHQWPCGPJC-XMMPIXPASA-N
MW616.12 g/mol
LogP7.22
Rot. Bonds5

About 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide

4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide (PubChem CID 46240931) has the molecular formula C36H30ClN5O3 and a molecular weight of 616.12 g/mol. Its IUPAC name is 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide
PubChem CID46240931
Molecular FormulaC36H30ClN5O3
Molecular Weight616.12 g/mol
Exact Mass615.20
IUPAC Name4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccc(N)cc3)cc1)n2C
InChIInChI=1S/C36H30ClN5O3/c1-20-4-3-5-27-31(43)17-30-33(32(20)27)24(18-37)19-42(30)36(45)23-10-15-29-28(16-23)40-34(41(29)2)21-8-13-26(14-9-21)39-35(44)22-6-11-25(38)12-7-22/h3-17,24,43H,18-19,38H2,1-2H3,(H,39,44)/t24-/m1/s1
InChIKeyGPYCMHQWPCGPJC-XMMPIXPASA-N
XLogP7.22
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.12
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide?
The IUPAC name of 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide (CID 46240931) is 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide?
The canonical SMILES for 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2c(c1)nc(-c1ccc(NC(=O)c3ccc(N)cc3)cc1)n2C.
What is the InChIKey of 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide?
The InChIKey is GPYCMHQWPCGPJC-XMMPIXPASA-N. The full InChI is InChI=1S/C36H30ClN5O3/c1-20-4-3-5-27-31(43)17-30-33(32(20)27)24(18-37)19-42(30)36(45)23-10-15-29-28(16-23)40-34(41(29)2)21-8-13-26(14-9-21)39-35(44)22-6-11-25(38)12-7-22/h3-17,24,43H,18-19,38H2,1-2H3,(H,39,44)/t24-/m1/s1.
What are the key properties of 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide?
4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide has a molecular weight of 616.12 g/mol, XLogP of 7.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[5-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylbenzimidazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 46240931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).