4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide

C31H24ClN3O4 — CID 89058760

IUPAC4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C31H24ClN3O4/c1-17(36)18-6-8-19(9-7-18)30(38)33-22-10-11-25-20(12-22)13-26(34-25)31(39)35-16-21(15-32)29-24-5-3-2-4-23(24)28(37)14-27(29)35/h2-14,21,34,37H,15-16H2,1H3,(H,33,38)/t21-/m1/s1
InChIKeyIDCUECGWDCUUDN-OAQYLSRUSA-N
MW538.00 g/mol
LogP6.46
Rot. Bonds5

About 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide

4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide (PubChem CID 89058760) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
PubChem CID89058760
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Name4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
SMILESCC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1
InChIInChI=1S/C31H24ClN3O4/c1-17(36)18-6-8-19(9-7-18)30(38)33-22-10-11-25-20(12-22)13-26(34-25)31(39)35-16-21(15-32)29-24-5-3-2-4-23(24)28(37)14-27(29)35/h2-14,21,34,37H,15-16H2,1H3,(H,33,38)/t21-/m1/s1
InChIKeyIDCUECGWDCUUDN-OAQYLSRUSA-N
XLogP6.46
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
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
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
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
N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
CID 138911394
[(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
[1-(chloromethyl)-3-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-propylcarbamate
CID 118641873
1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide
CID 126657604

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide (CID 89058760) is 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide is CC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1.
What is the InChIKey of 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide?
The InChIKey is IDCUECGWDCUUDN-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-17(36)18-6-8-19(9-7-18)30(38)33-22-10-11-25-20(12-22)13-26(34-25)31(39)35-16-21(15-32)29-24-5-3-2-4-23(24)28(37)14-27(29)35/h2-14,21,34,37H,15-16H2,1H3,(H,33,38)/t21-/m1/s1.
What are the key properties of 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide?
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide has a molecular weight of 538.00 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 89058760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).