3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile

C22H18ClN3O5S — CID 174666480

IUPAC3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)c(C(=O)CCCCl)cn2S(=O)(=O)CC=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18ClN3O5S/c23-11-1-4-22(27)20-15-25(21-10-7-17(14-24)13-19(20)21)32(30,31)12-2-3-16-5-8-18(9-6-16)26(28)29/h2-3,5-10,13,15H,1,4,11-12H2
InChIKeyBCRZVJPPSQTDFZ-UHFFFAOYSA-N
MW471.92 g/mol
LogP4.51
Rot. Bonds9

About 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile

3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile (PubChem CID 174666480) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile
PubChem CID174666480
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)c(C(=O)CCCCl)cn2S(=O)(=O)CC=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18ClN3O5S/c23-11-1-4-22(27)20-15-25(21-10-7-17(14-24)13-19(20)21)32(30,31)12-2-3-16-5-8-18(9-6-16)26(28)29/h2-3,5-10,13,15H,1,4,11-12H2
InChIKeyBCRZVJPPSQTDFZ-UHFFFAOYSA-N
XLogP4.51
TPSA123.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile?
The IUPAC name of 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile (CID 174666480) is 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile.
What is the SMILES notation for 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile?
The canonical SMILES for 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile is N#Cc1ccc2c(c1)c(C(=O)CCCCl)cn2S(=O)(=O)CC=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile?
The InChIKey is BCRZVJPPSQTDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-11-1-4-22(27)20-15-25(21-10-7-17(14-24)13-19(20)21)32(30,31)12-2-3-16-5-8-18(9-6-16)26(28)29/h2-3,5-10,13,15H,1,4,11-12H2.
What are the key properties of 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile?
3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile has a molecular weight of 471.92 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutanoyl)-1-[3-(4-nitrophenyl)prop-2-enylsulfonyl]indole-5-carbonitrile is sourced from PubChem (CID 174666480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).