2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine

C27H25N3O3 — CID 163563895

IUPAC2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine
SMILESCCn1c(C)c(C(=O)c2ncccc2C(=O)O)c2ccccc21.Cc1cc2ccccn2c1
InChIInChI=1S/C18H16N2O3.C9H9N/c1-3-20-11(2)15(12-7-4-5-9-14(12)20)17(21)16-13(18(22)23)8-6-10-19-16;1-8-6-9-4-2-3-5-10(9)7-8/h4-10H,3H2,1-2H3,(H,22,23);2-7H,1H3
InChIKeyFTODNHWLMNBGFH-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.54
Rot. Bonds4

About 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine

2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine (PubChem CID 163563895) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine.

Molecular Properties

Compound Name2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine
PubChem CID163563895
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine
SMILESCCn1c(C)c(C(=O)c2ncccc2C(=O)O)c2ccccc21.Cc1cc2ccccn2c1
InChIInChI=1S/C18H16N2O3.C9H9N/c1-3-20-11(2)15(12-7-4-5-9-14(12)20)17(21)16-13(18(22)23)8-6-10-19-16;1-8-6-9-4-2-3-5-10(9)7-8/h4-10H,3H2,1-2H3,(H,22,23);2-7H,1H3
InChIKeyFTODNHWLMNBGFH-UHFFFAOYSA-N
XLogP5.54
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine?
The IUPAC name of 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine (CID 163563895) is 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine.
What is the SMILES notation for 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine?
The canonical SMILES for 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine is CCn1c(C)c(C(=O)c2ncccc2C(=O)O)c2ccccc21.Cc1cc2ccccn2c1.
What is the InChIKey of 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine?
The InChIKey is FTODNHWLMNBGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C9H9N/c1-3-20-11(2)15(12-7-4-5-9-14(12)20)17(21)16-13(18(22)23)8-6-10-19-16;1-8-6-9-4-2-3-5-10(9)7-8/h4-10H,3H2,1-2H3,(H,22,23);2-7H,1H3.
What are the key properties of 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine?
2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine has a molecular weight of 439.52 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-2-methylindole-3-carbonyl)pyridine-3-carboxylic acid;2-methylindolizine is sourced from PubChem (CID 163563895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).