N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide

C29H24ClN5O3 — CID 58408700

IUPACN-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(C(=O)Nc3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C29H24ClN5O3/c1-15-3-2-4-20-24(36)12-23-26(25(15)20)17(13-30)14-35(23)29(38)16-5-10-21-22(11-16)34-27(33-21)28(37)32-19-8-6-18(31)7-9-19/h2-12,17,36H,13-14,31H2,1H3,(H,32,37)(H,33,34)/t17-/m1/s1
InChIKeyNYXSVHUZRNGOAU-QGZVFWFLSA-N
MW526.00 g/mol
LogP5.55
Rot. Bonds4

About N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide

N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide (PubChem CID 58408700) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide
PubChem CID58408700
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC NameN-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide
SMILESCc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(C(=O)Nc3ccc(N)cc3)[nH]c2c1
InChIInChI=1S/C29H24ClN5O3/c1-15-3-2-4-20-24(36)12-23-26(25(15)20)17(13-30)14-35(23)29(38)16-5-10-21-22(11-16)34-27(33-21)28(37)32-19-8-6-18(31)7-9-19/h2-12,17,36H,13-14,31H2,1H3,(H,32,37)(H,33,34)/t17-/m1/s1
InChIKeyNYXSVHUZRNGOAU-QGZVFWFLSA-N
XLogP5.55
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide (CID 58408700) is N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide is Cc1cccc2c(O)cc3c(c12)[C@H](CCl)CN3C(=O)c1ccc2nc(C(=O)Nc3ccc(N)cc3)[nH]c2c1.
What is the InChIKey of N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide?
The InChIKey is NYXSVHUZRNGOAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c1-15-3-2-4-20-24(36)12-23-26(25(15)20)17(13-30)14-35(23)29(38)16-5-10-21-22(11-16)34-27(33-21)28(37)32-19-8-6-18(31)7-9-19/h2-12,17,36H,13-14,31H2,1H3,(H,32,37)(H,33,34)/t17-/m1/s1.
What are the key properties of N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide?
N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 5.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)-6-[(1S)-1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 58408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).