(3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid

C12H19NO2 — CID 97036329

IUPAC(3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2[C@H](C1)C[C@@H]1CCCN12
InChIInChI=1S/C12H19NO2/c14-12(15)8-3-4-11-9(6-8)7-10-2-1-5-13(10)11/h8-11H,1-7H2,(H,14,15)/t8-,9-,10+,11+/m1/s1
InChIKeyLMMIQQXNABPYTE-ZNSHCXBVSA-N
MW209.29 g/mol
LogP1.72
Rot. Bonds1

About (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid

(3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid (PubChem CID 97036329) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid
PubChem CID97036329
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H]2[C@H](C1)C[C@@H]1CCCN12
InChIInChI=1S/C12H19NO2/c14-12(15)8-3-4-11-9(6-8)7-10-2-1-5-13(10)11/h8-11H,1-7H2,(H,14,15)/t8-,9-,10+,11+/m1/s1
InChIKeyLMMIQQXNABPYTE-ZNSHCXBVSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid with MolForge

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Related Compounds

2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole
CID 57050908
(1S,3S,8S,9S)-7-azatricyclo[5.4.0.03,8]undecane-9-carboxylic acid
CID 129413509
(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
CID 99961310
(3aS,4aS,6R,8aS)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
CID 129371786
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
4-[(2R)-2-methylpiperidin-1-yl]cyclohexane-1-carboxylic acid
CID 129375560
2-(2-cyclopentylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 63069545
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]cyclohexan-1-ol
CID 102727888
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 103499629

Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid?
The IUPAC name of (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid (CID 97036329) is (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid.
What is the SMILES notation for (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid?
The canonical SMILES for (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid is O=C(O)[C@@H]1CC[C@H]2[C@H](C1)C[C@@H]1CCCN12.
What is the InChIKey of (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid?
The InChIKey is LMMIQQXNABPYTE-ZNSHCXBVSA-N. The full InChI is InChI=1S/C12H19NO2/c14-12(15)8-3-4-11-9(6-8)7-10-2-1-5-13(10)11/h8-11H,1-7H2,(H,14,15)/t8-,9-,10+,11+/m1/s1.
What are the key properties of (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid?
(3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid has a molecular weight of 209.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,6R,8aS)-2,3,3a,4,4a,5,6,7,8,8a-decahydro-1H-pyrrolo[1,2-a]indole-6-carboxylic acid is sourced from PubChem (CID 97036329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).