1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23N3O2 — CID 122040970

IUPAC1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cccn2c(CN3C(C(=O)O)CC4CCCCC43)cnc12
InChIInChI=1S/C18H23N3O2/c1-12-5-4-8-20-14(10-19-17(12)20)11-21-15-7-3-2-6-13(15)9-16(21)18(22)23/h4-5,8,10,13,15-16H,2-3,6-7,9,11H2,1H3,(H,22,23)
InChIKeyACVCGRSRNOZYDC-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.86
Rot. Bonds3

About 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122040970) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122040970
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cccn2c(CN3C(C(=O)O)CC4CCCCC43)cnc12
InChIInChI=1S/C18H23N3O2/c1-12-5-4-8-20-14(10-19-17(12)20)11-21-15-7-3-2-6-13(15)9-16(21)18(22)23/h4-5,8,10,13,15-16H,2-3,6-7,9,11H2,1H3,(H,22,23)
InChIKeyACVCGRSRNOZYDC-UHFFFAOYSA-N
XLogP2.86
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122040970) is 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cccn2c(CN3C(C(=O)O)CC4CCCCC43)cnc12.
What is the InChIKey of 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ACVCGRSRNOZYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-5-4-8-20-14(10-19-17(12)20)11-21-15-7-3-2-6-13(15)9-16(21)18(22)23/h4-5,8,10,13,15-16H,2-3,6-7,9,11H2,1H3,(H,22,23).
What are the key properties of 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122040970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).