4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid

C16H19NO3 — CID 81360754

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC3CCCCC32)cc1
InChIInChI=1S/C16H19NO3/c18-15(12-5-7-13(8-6-12)16(19)20)17-10-9-11-3-1-2-4-14(11)17/h5-8,11,14H,1-4,9-10H2,(H,19,20)
InChIKeyPMAWLWZFJWMIIM-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.79
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid

4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid (PubChem CID 81360754) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
PubChem CID81360754
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC3CCCCC32)cc1
InChIInChI=1S/C16H19NO3/c18-15(12-5-7-13(8-6-12)16(19)20)17-10-9-11-3-1-2-4-14(11)17/h5-8,11,14H,1-4,9-10H2,(H,19,20)
InChIKeyPMAWLWZFJWMIIM-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
4-[(2S)-2-(oxan-4-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 129470732
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
5-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-1H-pyridin-2-one
CID 78989346
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-sulfanylphenyl)methanone
CID 107031199
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841864

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid (CID 81360754) is 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)N2CCC3CCCCC32)cc1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid?
The InChIKey is PMAWLWZFJWMIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(12-5-7-13(8-6-12)16(19)20)17-10-9-11-3-1-2-4-14(11)17/h5-8,11,14H,1-4,9-10H2,(H,19,20).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid?
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid is sourced from PubChem (CID 81360754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).