2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile

C24H31N3O — CID 134563679

IUPAC2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile
SMILESCC(C)C1CCC(N2CCC(N3C(=O)C(=CC#N)c4ccccc43)CC2)CC1
InChIInChI=1S/C24H31N3O/c1-17(2)18-7-9-19(10-8-18)26-15-12-20(13-16-26)27-23-6-4-3-5-21(23)22(11-14-25)24(27)28/h3-6,11,17-20H,7-10,12-13,15-16H2,1-2H3
InChIKeyDKHNJTMKIAYTSG-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.62
Rot. Bonds3

About 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile

2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile (PubChem CID 134563679) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile
PubChem CID134563679
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile
SMILESCC(C)C1CCC(N2CCC(N3C(=O)C(=CC#N)c4ccccc43)CC2)CC1
InChIInChI=1S/C24H31N3O/c1-17(2)18-7-9-19(10-8-18)26-15-12-20(13-16-26)27-23-6-4-3-5-21(23)22(11-14-25)24(27)28/h3-6,11,17-20H,7-10,12-13,15-16H2,1-2H3
InChIKeyDKHNJTMKIAYTSG-UHFFFAOYSA-N
XLogP4.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(furan-2-ylmethylidene)-1-(1-methylpiperidin-4-yl)indol-2-one
CID 6305986
1-(1-methylpiperidin-4-yl)indole-2,3-dione
CID 168796503
(3Z)-1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-ethylideneindol-2-one
CID 67189413
4-phenyl-1-(4-propan-2-ylcyclohexyl)piperidine
CID 142115785
3-[(2-methoxyphenyl)methylidene]-1-(1-methylpiperidin-4-yl)indol-2-one
CID 5086189
2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile
CID 134563559
ethane;2-(1-methylpiperidin-4-yl)isoindole-1,3-dione
CID 90979720
4-fluoro-2-[4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]cyclohexyl]isoindole-1,3-dione
CID 11984570
4-fluoro-1-(4-propan-2-ylcyclohexyl)piperidine
CID 58386347
3-(2,3-dihydroindol-1-ylmethyl)-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indole
CID 134563411
N-methyl-4-phenyl-1-(4-propan-2-ylcyclohexyl)piperidine-4-carboxamide
CID 24776411
1-phenyl-7-(4-propan-2-ylcyclohexyl)-1,7-diazaspiro[3.5]nonan-2-one;hydrochloride
CID 23298886

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile?
The IUPAC name of 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile (CID 134563679) is 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile.
What is the SMILES notation for 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile?
The canonical SMILES for 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile is CC(C)C1CCC(N2CCC(N3C(=O)C(=CC#N)c4ccccc43)CC2)CC1.
What is the InChIKey of 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile?
The InChIKey is DKHNJTMKIAYTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-17(2)18-7-9-19(10-8-18)26-15-12-20(13-16-26)27-23-6-4-3-5-21(23)22(11-14-25)24(27)28/h3-6,11,17-20H,7-10,12-13,15-16H2,1-2H3.
What are the key properties of 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile?
2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile has a molecular weight of 377.53 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile is sourced from PubChem (CID 134563679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).