(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

C9H14NO2- — CID 18604834

IUPAC(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/p-1/t6-,7-,8-/m0/s1
InChIKeyCQYBNXGHMBNGCG-FXQIFTODSA-M
MW168.22 g/mol
LogP-0.34
Rot. Bonds1

About (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate

(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (PubChem CID 18604834) has the molecular formula C9H14NO2- and a molecular weight of 168.22 g/mol. Its IUPAC name is (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
PubChem CID18604834
Molecular FormulaC9H14NO2-
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Name(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIInChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/p-1/t6-,7-,8-/m0/s1
InChIKeyCQYBNXGHMBNGCG-FXQIFTODSA-M
XLogP-0.34
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate with MolForge

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Related Compounds

(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbohydrazide
CID 124677412
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)prop-2-yn-1-one
CID 116549262
N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 43628220
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone
CID 116549195
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The IUPAC name of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate (CID 18604834) is (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate.
What is the SMILES notation for (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The canonical SMILES for (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2N1.
What is the InChIKey of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
The InChIKey is CQYBNXGHMBNGCG-FXQIFTODSA-M. The full InChI is InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/p-1/t6-,7-,8-/m0/s1.
What are the key properties of (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate?
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate has a molecular weight of 168.22 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 18604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).