(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H20ClNO2 — CID 124678275

IUPAC(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h5-8,12,14-15H,1-4,9-10H2,(H,19,20)/t12-,14+,15+/m1/s1
InChIKeyDYJFROHVVAUQDU-SNPRPXQTSA-N
MW293.79 g/mol
LogP3.56
Rot. Bonds3

About (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124678275) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124678275
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h5-8,12,14-15H,1-4,9-10H2,(H,19,20)/t12-,14+,15+/m1/s1
InChIKeyDYJFROHVVAUQDU-SNPRPXQTSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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
1-[3-(4-chloroanilino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122099723
1-[(4-chlorothiophen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79426908
1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041117
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98731340
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
(2S,3aR,7aR)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 124737460
(2S,3aR,7aR)-1-[(2,4-difluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833349

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124678275) is (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(Cl)cc1.
What is the InChIKey of (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DYJFROHVVAUQDU-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H20ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h5-8,12,14-15H,1-4,9-10H2,(H,19,20)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 293.79 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124678275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).