N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C34H29ClN4O3 — CID 155178479

IUPACN-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCC(C)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C34H29ClN4O3/c1-19(2)42-31-16-30-32(25-9-5-4-8-24(25)31)22(17-35)18-39(30)34(41)29-15-21-13-23(11-12-27(21)38-29)36-33(40)28-14-20-7-3-6-10-26(20)37-28/h3-16,19,22,37-38H,17-18H2,1-2H3,(H,36,40)
InChIKeyDNVZZGKXMGSNDY-UHFFFAOYSA-N
MW577.08 g/mol
LogP7.82
Rot. Bonds6

About N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 155178479) has the molecular formula C34H29ClN4O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
PubChem CID155178479
Molecular FormulaC34H29ClN4O3
Molecular Weight577.08 g/mol
Exact Mass576.19
IUPAC NameN-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCC(C)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C34H29ClN4O3/c1-19(2)42-31-16-30-32(25-9-5-4-8-24(25)31)22(17-35)18-39(30)34(41)29-15-21-13-23(11-12-27(21)38-29)36-33(40)28-14-20-7-3-6-10-26(20)37-28/h3-16,19,22,37-38H,17-18H2,1-2H3,(H,36,40)
InChIKeyDNVZZGKXMGSNDY-UHFFFAOYSA-N
XLogP7.82
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(1S)-5-aminooxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
CID 143806643
[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
tert-butyl N-[[(1S)-1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]carbamate
CID 24755111
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-fluoro-1H-indole-2-carboxamide
CID 11757356
tert-butyl N-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1H-indol-5-yl]carbamate
CID 11146708
[(1S)-1-(chloromethyl)-3-[5-[[5-[(4-methyl-4-sulfanylpentanoyl)amino]-1H-indole-2-carbonyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] dihydrogen phosphate
CID 56949632
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760
2-[2-[(1S)-1-(chloromethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-(1H-indol-2-yl)ethanone
CID 58260014
[(1S)-1-(chloromethyl)-3-[5-[[4-(methylamino)benzoyl]amino]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 126648107
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-5-[[(Z)-1-(methyldisulfanyl)hex-3-en-3-yl]amino]-1H-indole-2-carboxamide
CID 144636610

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 155178479) is N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is CC(C)Oc1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.
What is the InChIKey of N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is DNVZZGKXMGSNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN4O3/c1-19(2)42-31-16-30-32(25-9-5-4-8-24(25)31)22(17-35)18-39(30)34(41)29-15-21-13-23(11-12-27(21)38-29)36-33(40)28-14-20-7-3-6-10-26(20)37-28/h3-16,19,22,37-38H,17-18H2,1-2H3,(H,36,40).
What are the key properties of N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 577.08 g/mol, XLogP of 7.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(chloromethyl)-5-propan-2-yloxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 155178479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).