3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid

C15H20N2O2 — CID 82796122

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CCC2CCCCC21
InChIInChI=1S/C15H20N2O2/c16-12-6-5-11(15(18)19)9-14(12)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2,(H,18,19)
InChIKeySQPROIBPZSSTNW-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.74
Rot. Bonds2

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid (PubChem CID 82796122) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid
PubChem CID82796122
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CCC2CCCCC21
InChIInChI=1S/C15H20N2O2/c16-12-6-5-11(15(18)19)9-14(12)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2,(H,18,19)
InChIKeySQPROIBPZSSTNW-UHFFFAOYSA-N
XLogP2.74
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid (CID 82796122) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid is Nc1ccc(C(=O)O)cc1N1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid?
The InChIKey is SQPROIBPZSSTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c16-12-6-5-11(15(18)19)9-14(12)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8,16H2,(H,18,19).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid is sourced from PubChem (CID 82796122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).