5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C22H25N3O4 — CID 71281993

IUPAC5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCC(O)C1)n2C
InChIInChI=1S/C22H25N3O4/c1-3-13-10-18(22(28)29)21(27)23-20(13)14-4-5-19-15(8-14)9-16(24(19)2)11-25-7-6-17(26)12-25/h4-5,8-10,17,26H,3,6-7,11-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyAFBPHIVJAMBAPM-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.36
Rot. Bonds5

About 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71281993) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71281993
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCC(O)C1)n2C
InChIInChI=1S/C22H25N3O4/c1-3-13-10-18(22(28)29)21(27)23-20(13)14-4-5-19-15(8-14)9-16(24(19)2)11-25-7-6-17(26)12-25/h4-5,8-10,17,26H,3,6-7,11-12H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyAFBPHIVJAMBAPM-UHFFFAOYSA-N
XLogP2.36
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71281993) is 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCC(O)C1)n2C.
What is the InChIKey of 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is AFBPHIVJAMBAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-13-10-18(22(28)29)21(27)23-20(13)14-4-5-19-15(8-14)9-16(24(19)2)11-25-7-6-17(26)12-25/h4-5,8-10,17,26H,3,6-7,11-12H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-1-methylindol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71281993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).