3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile

C26H21ClN4O2 — CID 170458209

IUPAC3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)CCCn3cc(C(=O)CCCCl)c4cc(C#N)ccc43)c2c1
InChIInChI=1S/C26H21ClN4O2/c27-9-1-3-26(33)22-16-31(24-8-6-18(14-29)12-20(22)24)10-2-4-25(32)21-15-30-23-7-5-17(13-28)11-19(21)23/h5-8,11-12,15-16,30H,1-4,9-10H2
InChIKeyPANGMRTXYYSHIE-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.73
Rot. Bonds9

About 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile

3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile (PubChem CID 170458209) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile
PubChem CID170458209
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC Name3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(=O)CCCn3cc(C(=O)CCCCl)c4cc(C#N)ccc43)c2c1
InChIInChI=1S/C26H21ClN4O2/c27-9-1-3-26(33)22-16-31(24-8-6-18(14-29)12-20(22)24)10-2-4-25(32)21-15-30-23-7-5-17(13-28)11-19(21)23/h5-8,11-12,15-16,30H,1-4,9-10H2
InChIKeyPANGMRTXYYSHIE-UHFFFAOYSA-N
XLogP5.73
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(2-chloroethyl)amino]butanoyl]-1H-indole-5-carbonitrile;hydrochloride
CID 141311052
1-butyl-3-propanoylindole-5-carbonitrile
CID 138453867
4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
CID 21469454
3-acetyl-1H-indole-5-carbonitrile
CID 28505
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-5-carbonitrile
CID 107919833
1-(5-ethynyl-1H-indol-3-yl)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 145151314
3-acetyl-1-(2-fluoroethyl)indole-5-carbonitrile
CID 118447182
3-[2-(2,2,2-trifluoroethoxy)acetyl]-1H-indole-5-carbonitrile
CID 107919828
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
3-(2,2-dimethylbutanoyl)-1H-indole-5-carbonitrile
CID 114015915
3-(2,6-dichlorobenzoyl)-1H-indole-5-carbonitrile
CID 107919886
3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile
CID 174666480

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile?
The IUPAC name of 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile (CID 170458209) is 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile.
What is the SMILES notation for 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile?
The canonical SMILES for 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(=O)CCCn3cc(C(=O)CCCCl)c4cc(C#N)ccc43)c2c1.
What is the InChIKey of 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile?
The InChIKey is PANGMRTXYYSHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c27-9-1-3-26(33)22-16-31(24-8-6-18(14-29)12-20(22)24)10-2-4-25(32)21-15-30-23-7-5-17(13-28)11-19(21)23/h5-8,11-12,15-16,30H,1-4,9-10H2.
What are the key properties of 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile?
3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile has a molecular weight of 456.93 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutanoyl)-1-[4-(5-cyano-1H-indol-3-yl)-4-oxobutyl]indole-5-carbonitrile is sourced from PubChem (CID 170458209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).