(3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one

C22H21ClN2O2 — CID 54585690

IUPAC(3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CC2CCCCC2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C22H21ClN2O2/c23-18-9-4-10-19-21(18)17(12-20(26)16-8-5-11-24-13-16)22(27)25(19)14-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2/b17-12+
InChIKeySBQHLTPQAMDNGK-SFQUDFHCSA-N
MW380.88 g/mol
LogP4.93
Rot. Bonds4

About (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one

(3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (PubChem CID 54585690) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
PubChem CID54585690
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name(3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CC2CCCCC2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C22H21ClN2O2/c23-18-9-4-10-19-21(18)17(12-20(26)16-8-5-11-24-13-16)22(27)25(19)14-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2/b17-12+
InChIKeySBQHLTPQAMDNGK-SFQUDFHCSA-N
XLogP4.93
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 9871074
Jwh 203
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CID 54586674
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CID 4604410
1-[1-[(2-Chlorophenyl)methyl]indol-3-yl]-2-morpholin-4-ylethane-1,2-dione
CID 2233828
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-indol-4-one
CID 9906770
(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
CID 118708833
(3E)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one
CID 118708834
(2-chlorophenyl)[4-(1H-pyrrol-1-yl)piperidino]methanone
CID 2822453
N-[(2-chlorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
CID 2987829
(3E)-3-[[1-[(2-chloro-6-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
CID 118708845
(3E)-3-[[1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one bromide
CID 118708849

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The IUPAC name of (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one (CID 54585690) is (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one.
What is the SMILES notation for (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The canonical SMILES for (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is O=C(/C=C1/C(=O)N(CC2CCCCC2)c2cccc(Cl)c21)c1cccnc1.
What is the InChIKey of (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
The InChIKey is SBQHLTPQAMDNGK-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c23-18-9-4-10-19-21(18)17(12-20(26)16-8-5-11-24-13-16)22(27)25(19)14-15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7,14H2/b17-12+.
What are the key properties of (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one?
(3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one has a molecular weight of 380.88 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-1-(cyclohexylmethyl)-3-(2-oxo-2-pyridin-3-ylethylidene)indol-2-one is sourced from PubChem (CID 54585690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).