3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile

C27H26N4O2S — CID 112785713

IUPAC3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c2ccccc21
InChIInChI=1S/C27H26N4O2S/c28-15-8-16-30-17-22(20-11-5-7-14-24(20)30)25(32)18-34-27-29-23-13-6-4-12-21(23)26(33)31(27)19-9-2-1-3-10-19/h4-7,11-14,17,19H,1-3,8-10,16,18H2
InChIKeyOBWLBCKQDBSULW-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.75
Rot. Bonds7

About 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile

3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile (PubChem CID 112785713) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
PubChem CID112785713
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC Name3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c2ccccc21
InChIInChI=1S/C27H26N4O2S/c28-15-8-16-30-17-22(20-11-5-7-14-24(20)30)25(32)18-34-27-29-23-13-6-4-12-21(23)26(33)31(27)19-9-2-1-3-10-19/h4-7,11-14,17,19H,1-3,8-10,16,18H2
InChIKeyOBWLBCKQDBSULW-UHFFFAOYSA-N
XLogP5.75
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile with MolForge

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Related Compounds

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 3-(3-cyclopropyl-4-oxoquinazolin-2-yl)propanoate
CID 55362071
3-[3-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile
CID 112777954
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-diethylacetamide
CID 1071921
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
3-cyclohexyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 55323809
3-[3-[2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55320590
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7988466
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012
N-butan-2-yl-2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 51141133
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile (CID 112785713) is 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile is N#CCCn1cc(C(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c2ccccc21.
What is the InChIKey of 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
The InChIKey is OBWLBCKQDBSULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c28-15-8-16-30-17-22(20-11-5-7-14-24(20)30)25(32)18-34-27-29-23-13-6-4-12-21(23)26(33)31(27)19-9-2-1-3-10-19/h4-7,11-14,17,19H,1-3,8-10,16,18H2.
What are the key properties of 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile?
3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile has a molecular weight of 470.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanylacetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 112785713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).