(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one

C23H25NO3 — CID 29179713

IUPAC(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(NC3Cc4ccccc4C3)C2)cc1OC
InChIInChI=1S/C23H25NO3/c1-26-22-8-7-17(13-23(22)27-2)18-11-20(14-21(25)12-18)24-19-9-15-5-3-4-6-16(15)10-19/h3-8,13-14,18-19,24H,9-12H2,1-2H3/t18-/m0/s1
InChIKeyIPJANCPYCNQVBG-SFHVURJKSA-N
MW363.46 g/mol
LogP3.79
Rot. Bonds5

About (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one

(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one (PubChem CID 29179713) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
PubChem CID29179713
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(NC3Cc4ccccc4C3)C2)cc1OC
InChIInChI=1S/C23H25NO3/c1-26-22-8-7-17(13-23(22)27-2)18-11-20(14-21(25)12-18)24-19-9-15-5-3-4-6-16(15)10-19/h3-8,13-14,18-19,24H,9-12H2,1-2H3/t18-/m0/s1
InChIKeyIPJANCPYCNQVBG-SFHVURJKSA-N
XLogP3.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one with MolForge

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Related Compounds

(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
CID 7091940
(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 1128179
(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 800726
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
CID 130377738
(3S)-3-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene
CID 100986544
3-(2,3-dihydro-1H-inden-2-ylamino)-4-methoxybenzamide
CID 43735416
(5S)-3-(2,2-dimethylhydrazinyl)-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 718834
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
azane;7-(3,4-dimethoxyphenyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 67741976

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one (CID 29179713) is (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@@H]2CC(=O)C=C(NC3Cc4ccccc4C3)C2)cc1OC.
What is the InChIKey of (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is IPJANCPYCNQVBG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25NO3/c1-26-22-8-7-17(13-23(22)27-2)18-11-20(14-21(25)12-18)24-19-9-15-5-3-4-6-16(15)10-19/h3-8,13-14,18-19,24H,9-12H2,1-2H3/t18-/m0/s1.
What are the key properties of (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 29179713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).