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

C17H22N2O3 — CID 124697538

IUPAC(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H22N2O3/c18-16(20)12-7-5-11(6-8-12)10-19-14-4-2-1-3-13(14)9-15(19)17(21)22/h5-8,13-15H,1-4,9-10H2,(H2,18,20)(H,21,22)/t13-,14-,15-/m0/s1
InChIKeyWKSQPNWKNRXAPS-KKUMJFAQSA-N
MW302.37 g/mol
LogP2.00
Rot. Bonds4

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

(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124697538) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124697538
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESNC(=O)c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C17H22N2O3/c18-16(20)12-7-5-11(6-8-12)10-19-14-4-2-1-3-13(14)9-15(19)17(21)22/h5-8,13-15H,1-4,9-10H2,(H2,18,20)(H,21,22)/t13-,14-,15-/m0/s1
InChIKeyWKSQPNWKNRXAPS-KKUMJFAQSA-N
XLogP2.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124697538) is (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NC(=O)c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is WKSQPNWKNRXAPS-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H22N2O3/c18-16(20)12-7-5-11(6-8-12)10-19-14-4-2-1-3-13(14)9-15(19)17(21)22/h5-8,13-15H,1-4,9-10H2,(H2,18,20)(H,21,22)/t13-,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124697538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).