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

C16H25NO3 — CID 114391262

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)N2CCC3CCCCC32)C1
InChIInChI=1S/C16H25NO3/c1-10-8-12(13(9-10)16(19)20)15(18)17-7-6-11-4-2-3-5-14(11)17/h10-14H,2-9H2,1H3,(H,19,20)
InChIKeyJJSPQTSRVADNNN-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.52
Rot. Bonds2

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

2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114391262) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
PubChem CID114391262
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid
SMILESCC1CC(C(=O)O)C(C(=O)N2CCC3CCCCC32)C1
InChIInChI=1S/C16H25NO3/c1-10-8-12(13(9-10)16(19)20)15(18)17-7-6-11-4-2-3-5-14(11)17/h10-14H,2-9H2,1H3,(H,19,20)
InChIKeyJJSPQTSRVADNNN-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-methylpyrrolidin-3-yl)methanone
CID 82746210
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-methylpiperidin-2-yl)methanone
CID 114424404
(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
CID 93494912
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[2-(aminomethyl)cyclohexyl]methanone
CID 82746420
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,4-dimethylcyclohexyl)methanone
CID 102728751
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-aminocyclopentyl)methanone
CID 81488864
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
N-(2,4-dimethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 102557118
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid (CID 114391262) is 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid is CC1CC(C(=O)O)C(C(=O)N2CCC3CCCCC32)C1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is JJSPQTSRVADNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10-8-12(13(9-10)16(19)20)15(18)17-7-6-11-4-2-3-5-14(11)17/h10-14H,2-9H2,1H3,(H,19,20).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid?
2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114391262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).