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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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).