(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid

C9H15NO2 — CID 100654235

IUPAC(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C9H15NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m1/s1
InChIKeySAMCFWIKVXNHLF-BWZBUEFSSA-N
MW169.22 g/mol
LogP0.85
Rot. Bonds1

About (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid

(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid (PubChem CID 100654235) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
PubChem CID100654235
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C9H15NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m1/s1
InChIKeySAMCFWIKVXNHLF-BWZBUEFSSA-N
XLogP0.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-cyclopentylpiperidine-4-carboxylic acid
CID 82398754
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-5-carboxylic acid
CID 83816131
N,N-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxamide
CID 130581774
2-[4-(dihydroxymethyl)piperidin-2-yl]piperidine-4-carboxylic acid
CID 59876081
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
methyl 2-piperidin-4-ylpiperidine-4-carboxylate
CID 105484069
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
(2S,4R)-2-cyclopropylpiperidin-4-ol
CID 82651262
2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carboxylic acid
CID 77313486
2,3,4,4a,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-cyclopenta[f]quinoxaline-8-carboxylic acid
CID 54049021
2-cyclopropylpiperidin-4-ol;hydrochloride
CID 115015029

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid?
The IUPAC name of (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid (CID 100654235) is (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid.
What is the SMILES notation for (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid?
The canonical SMILES for (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid?
The InChIKey is SAMCFWIKVXNHLF-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H15NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h6-8,10H,1-5H2,(H,11,12)/t6-,7-,8-/m1/s1.
What are the key properties of (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid?
(3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carboxylic acid is sourced from PubChem (CID 100654235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).