1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide

C25H23ClN4O3 — CID 126657604

IUPAC1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESCNC(=O)c1cccc2c3c(cc(O)c12)N(C(=O)c1cc2cc(NC)ccc2[nH]1)CC3CCl
InChIInChI=1S/C25H23ClN4O3/c1-27-15-6-7-18-13(8-15)9-19(29-18)25(33)30-12-14(11-26)22-16-4-3-5-17(24(32)28-2)23(16)21(31)10-20(22)30/h3-10,14,27,29,31H,11-12H2,1-2H3,(H,28,32)
InChIKeyZEQQKUSKYGTDOI-UHFFFAOYSA-N
MW462.94 g/mol
LogP4.41
Rot. Bonds4

About 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide

1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide (PubChem CID 126657604) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide.

Molecular Properties

Compound Name1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide
PubChem CID126657604
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide
SMILESCNC(=O)c1cccc2c3c(cc(O)c12)N(C(=O)c1cc2cc(NC)ccc2[nH]1)CC3CCl
InChIInChI=1S/C25H23ClN4O3/c1-27-15-6-7-18-13(8-15)9-19(29-18)25(33)30-12-14(11-26)22-16-4-3-5-17(24(32)28-2)23(16)21(31)10-20(22)30/h3-10,14,27,29,31H,11-12H2,1-2H3,(H,28,32)
InChIKeyZEQQKUSKYGTDOI-UHFFFAOYSA-N
XLogP4.41
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.41
H-Bond Donors ≤ 54
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
4-acetyl-N-[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]benzamide
CID 89058760
(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-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-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl] N-methylcarbamate
CID 10555418
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-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-6-yl]-2-(dimethylamino)acetamide
CID 138911394
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-[[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-9-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide
CID 75183196

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide?
The IUPAC name of 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide (CID 126657604) is 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide.
What is the SMILES notation for 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide?
The canonical SMILES for 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide is CNC(=O)c1cccc2c3c(cc(O)c12)N(C(=O)c1cc2cc(NC)ccc2[nH]1)CC3CCl.
What is the InChIKey of 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide?
The InChIKey is ZEQQKUSKYGTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-27-15-6-7-18-13(8-15)9-19(29-18)25(33)30-12-14(11-26)22-16-4-3-5-17(24(32)28-2)23(16)21(31)10-20(22)30/h3-10,14,27,29,31H,11-12H2,1-2H3,(H,28,32).
What are the key properties of 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide?
1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 4.41, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-5-hydroxy-N-methyl-3-[5-(methylamino)-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indole-6-carboxamide is sourced from PubChem (CID 126657604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).