1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid

C10H15NO3 — CID 83818819

IUPAC1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid
SMILESCN1C(=O)CC2CC(C(=O)O)CCC21
InChIInChI=1S/C10H15NO3/c1-11-8-3-2-6(10(13)14)4-7(8)5-9(11)12/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyFZROKSVBJBCMPH-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.72
Rot. Bonds1

About 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid

1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid (PubChem CID 83818819) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid
PubChem CID83818819
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid
SMILESCN1C(=O)CC2CC(C(=O)O)CCC21
InChIInChI=1S/C10H15NO3/c1-11-8-3-2-6(10(13)14)4-7(8)5-9(11)12/h6-8H,2-5H2,1H3,(H,13,14)
InChIKeyFZROKSVBJBCMPH-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13203182
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
(2S)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylic acid
CID 67458673
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
1-methyl-6-oxopiperidine-3-carboxylic acid
CID 25247731
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
(3R,6R)-1,6-dimethylpiperidine-3-carboxylic acid
CID 124547889
(6R)-1,6-dimethylpiperidine-3-carboxylic acid
CID 145074333
(2R,3R)-2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 124510159
2-ethyl-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 83682880

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid (CID 83818819) is 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid is CN1C(=O)CC2CC(C(=O)O)CCC21.
What is the InChIKey of 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid?
The InChIKey is FZROKSVBJBCMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-11-8-3-2-6(10(13)14)4-7(8)5-9(11)12/h6-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid?
1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indole-5-carboxylic acid is sourced from PubChem (CID 83818819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).