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

C12H17NO3 — CID 99961310

IUPAC(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H]1CCCN21
InChIInChI=1S/C12H17NO3/c14-11-8-6-7(12(15)16)3-4-9(8)13-5-1-2-10(11)13/h7-10H,1-6H2,(H,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyGDOZOQZEMBSJBU-KYXWUPHJSA-N
MW223.27 g/mol
LogP0.90
Rot. Bonds1

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

(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid (PubChem CID 99961310) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
PubChem CID99961310
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H]1CCCN21
InChIInChI=1S/C12H17NO3/c14-11-8-6-7(12(15)16)3-4-9(8)13-5-1-2-10(11)13/h7-10H,1-6H2,(H,15,16)/t7-,8-,9-,10+/m1/s1
InChIKeyGDOZOQZEMBSJBU-KYXWUPHJSA-N
XLogP0.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(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
diethyl (3aR,4aR,8aS)-4-oxo-2,3,3a,4a,5,7,8,8a-octahydro-1H-pyrrolo[1,2-a]indole-6,6-dicarboxylate
CID 129371782
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid
CID 83818819
2-oxocyclohexane-1,4-dicarboxylic acid
CID 141265494
(3aS,5S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 11041716
(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid
CID 167239882
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
cis-(1R,3S)-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)cyclopentane-1-carboxylic acid
CID 114173319
4-[(2R)-2-methylpiperidin-1-yl]cyclohexane-1-carboxylic acid
CID 129375560

Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid?
The IUPAC name of (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) is (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid.
What is the SMILES notation for (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid?
The canonical SMILES for (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid is O=C(O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H]1CCCN21.
What is the InChIKey of (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid?
The InChIKey is GDOZOQZEMBSJBU-KYXWUPHJSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11-8-6-7(12(15)16)3-4-9(8)13-5-1-2-10(11)13/h7-10H,1-6H2,(H,15,16)/t7-,8-,9-,10+/m1/s1.
What are the key properties of (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid?
(3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,6R,8aR)-4-oxo-1,2,3,3a,4a,5,6,7,8,8a-decahydropyrrolo[1,2-a]indole-6-carboxylic acid is sourced from PubChem (CID 99961310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).