(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid

C10H17NO3 — CID 138595722

IUPAC(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
SMILESO=C(O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H17NO3/c12-6-8-5-7-3-1-2-4-9(7)11(8)10(13)14/h7-9,12H,1-6H2,(H,13,14)/t7-,8-,9-/m0/s1
InChIKeyQQHUQGZUMWOGJP-CIUDSAMLSA-N
MW199.25 g/mol
LogP1.29
Rot. Bonds1

About (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid

(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid (PubChem CID 138595722) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
PubChem CID138595722
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
SMILESO=C(O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H17NO3/c12-6-8-5-7-3-1-2-4-9(7)11(8)10(13)14/h7-9,12H,1-6H2,(H,13,14)/t7-,8-,9-/m0/s1
InChIKeyQQHUQGZUMWOGJP-CIUDSAMLSA-N
XLogP1.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid (CID 138595722) is (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid is O=C(O)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
The InChIKey is QQHUQGZUMWOGJP-CIUDSAMLSA-N. The full InChI is InChI=1S/C10H17NO3/c12-6-8-5-7-3-1-2-4-9(7)11(8)10(13)14/h7-9,12H,1-6H2,(H,13,14)/t7-,8-,9-/m0/s1.
What are the key properties of (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid?
(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid is sourced from PubChem (CID 138595722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).