1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23ClN2O3 — CID 122099723

IUPAC1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CCN1C(C(=O)O)CC2CCCCC21)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-17(22)9-10-21-15-4-2-1-3-12(15)11-16(21)18(23)24/h5-8,12,15-16H,1-4,9-11H2,(H,20,22)(H,23,24)
InChIKeyOALPEKADIWURQQ-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.39
Rot. Bonds5

About 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122099723) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122099723
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CCN1C(C(=O)O)CC2CCCCC21)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-17(22)9-10-21-15-4-2-1-3-12(15)11-16(21)18(23)24/h5-8,12,15-16H,1-4,9-11H2,(H,20,22)(H,23,24)
InChIKeyOALPEKADIWURQQ-UHFFFAOYSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[3-(4-chloroanilino)-3-oxopropyl]pyrrolidine-2-carboxylic acid
CID 122099678
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
N-(4-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 45109691
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
N-(4-chlorophenyl)-3-(cyclopentylamino)propanamide
CID 109013697
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122099723) is 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(CCN1C(C(=O)O)CC2CCCCC21)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is OALPEKADIWURQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-17(22)9-10-21-15-4-2-1-3-12(15)11-16(21)18(23)24/h5-8,12,15-16H,1-4,9-11H2,(H,20,22)(H,23,24).
What are the key properties of 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 350.85 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122099723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).