1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile

C27H24ClN5O4 — CID 11548090

IUPAC1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(C#N)ccc43)cc2c1
InChIInChI=1S/C27H24ClN5O4/c1-31(2)7-8-37-19-4-6-22-17(10-19)11-23(30-22)27(34)32-15-18(13-28)26-20-5-3-16(14-29)9-21(20)24(33(35)36)12-25(26)32/h3-6,9-12,18,30H,7-8,13,15H2,1-2H3
InChIKeyDKJMAWIEBGBFPH-UHFFFAOYSA-N
MW517.97 g/mol
LogP5.02
Rot. Bonds7

About 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile

1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile (PubChem CID 11548090) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile.

Molecular Properties

Compound Name1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
PubChem CID11548090
Molecular FormulaC27H24ClN5O4
Molecular Weight517.97 g/mol
Exact Mass517.15
IUPAC Name1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile
SMILESCN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(C#N)ccc43)cc2c1
InChIInChI=1S/C27H24ClN5O4/c1-31(2)7-8-37-19-4-6-22-17(10-19)11-23(30-22)27(34)32-15-18(13-28)26-20-5-3-16(14-29)9-21(20)24(33(35)36)12-25(26)32/h3-6,9-12,18,30H,7-8,13,15H2,1-2H3
InChIKeyDKJMAWIEBGBFPH-UHFFFAOYSA-N
XLogP5.02
TPSA115.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.97
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 59303208
CID 59303208
CID 59725619
CID 59725619
tert-butyl N-[1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamate
CID 122180011
[1-(chloromethyl)-5-hydroxy-9-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]methanone
CID 76720673
2-[2-[8-(chloromethyl)-4-hydroxy-2-methyl-7,8-dihydropyrrolo[3,2-e][1,3]benzoxazole-6-carbonyl]-1H-indol-5-yl]-1-[5-[2-(dimethylamino)ethoxy]-1H-indol-2-yl]ethanone
CID 165071220
(1R)-1-(chloromethyl)-5-hydroxy-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indole-8-carbonitrile
CID 10648820
[(1S)-1-(chloromethyl)-5-methyl-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-1-benzofuran-2-yl]methanone
CID 89440999
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(6-nitro-1H-indol-2-yl)methanone
CID 11373546
8-(chloromethyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-4-hydroxy-6-(5-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxamide
CID 122213229
2-[(1R)-1-(chloromethyl)-8-cyano-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indole-6-carboxamide
CID 10648613
(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]acetamide
CID 10741465

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile?
The IUPAC name of 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile (CID 11548090) is 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile.
What is the SMILES notation for 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile?
The canonical SMILES for 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile is CN(C)CCOc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc([N+](=O)[O-])c3cc(C#N)ccc43)cc2c1.
What is the InChIKey of 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile?
The InChIKey is DKJMAWIEBGBFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O4/c1-31(2)7-8-37-19-4-6-22-17(10-19)11-23(30-22)27(34)32-15-18(13-28)26-20-5-3-16(14-29)9-21(20)24(33(35)36)12-25(26)32/h3-6,9-12,18,30H,7-8,13,15H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile?
1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile has a molecular weight of 517.97 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-1H-indole-2-carbonyl]-5-nitro-1,2-dihydrobenzo[e]indole-7-carbonitrile is sourced from PubChem (CID 11548090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).