3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one

C27H38N2O2 — CID 148735806

IUPAC3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one
SMILESCC(=O)CCCC1C(=O)N(C2CCN(C3CCC(=C(C)C)CC3)CC2)c2ccccc21
InChIInChI=1S/C27H38N2O2/c1-19(2)21-11-13-22(14-12-21)28-17-15-23(16-18-28)29-26-10-5-4-8-24(26)25(27(29)31)9-6-7-20(3)30/h4-5,8,10,22-23,25H,6-7,9,11-18H2,1-3H3
InChIKeyOBWGZVRGEFJWKG-UHFFFAOYSA-N
MW422.61 g/mol
LogP5.62
Rot. Bonds6

About 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one

3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one (PubChem CID 148735806) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one
PubChem CID148735806
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one
SMILESCC(=O)CCCC1C(=O)N(C2CCN(C3CCC(=C(C)C)CC3)CC2)c2ccccc21
InChIInChI=1S/C27H38N2O2/c1-19(2)21-11-13-22(14-12-21)28-17-15-23(16-18-28)29-26-10-5-4-8-24(26)25(27(29)31)9-6-7-20(3)30/h4-5,8,10,22-23,25H,6-7,9,11-18H2,1-3H3
InChIKeyOBWGZVRGEFJWKG-UHFFFAOYSA-N
XLogP5.62
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-2-oxo-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-3-yl]acetonitrile
CID 134563454
2-[1-(1-cyclohexylpiperidin-4-yl)-2-oxo-3H-indol-3-yl]-N-hydroxyacetamide
CID 134578556
2-[1-[1-(9-bicyclo[3.3.1]nonanyl)piperidin-4-yl]-2-oxo-3H-indol-3-yl]-N-methoxyacetamide
CID 134563453
2-[1-[1-[(1S,2R)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetic acid
CID 118522148
2-[1-[1-(1,2-dihydroacenaphthylen-1-yl)piperidin-4-yl]-2-oxo-3H-indol-3-yl]-N,N-dimethylacetamide
CID 90259577
1-[1-(cyclooctylmethyl)piperidin-4-yl]-3-ethyl-3H-indol-2-one
CID 22558149
ethyl 2-[1-[1-[(1R,2S)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
CID 118522188
ethyl 2-[1-[1-[(2R)-2-methyl-1,2-dihydroacenaphthylen-1-yl]piperidin-4-yl]-2-oxo-3H-indol-3-yl]acetate
CID 134231915
3-[3-(2-methylcyclobutyl)-2-oxopropyl]-1-piperidin-4-yl-3H-indol-2-one
CID 123417918
tert-butyl 4-[3-(2-acetyloxybutyl)-2-oxo-3H-indol-1-yl]piperidine-1-carboxylate
CID 90270864
3-(1-methyl-2-oxo-3H-indol-3-yl)propanoic acid
CID 14956191
ethane;4-(9H-fluoren-9-yl)butan-2-one
CID 143985685

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one?
The IUPAC name of 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one (CID 148735806) is 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one?
The canonical SMILES for 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one is CC(=O)CCCC1C(=O)N(C2CCN(C3CCC(=C(C)C)CC3)CC2)c2ccccc21.
What is the InChIKey of 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one?
The InChIKey is OBWGZVRGEFJWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-19(2)21-11-13-22(14-12-21)28-17-15-23(16-18-28)29-26-10-5-4-8-24(26)25(27(29)31)9-6-7-20(3)30/h4-5,8,10,22-23,25H,6-7,9,11-18H2,1-3H3.
What are the key properties of 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one?
3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one has a molecular weight of 422.61 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopentyl)-1-[1-(4-propan-2-ylidenecyclohexyl)piperidin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 148735806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).