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

C28H29N3O3 — CID 71284393

IUPAC5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCCC1c1ccccc1)n2C
InChIInChI=1S/C28H29N3O3/c1-3-18-16-23(28(33)34)27(32)29-26(18)20-11-12-24-21(14-20)15-22(30(24)2)17-31-13-7-10-25(31)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,25H,3,7,10,13,17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyQADVHQIFYWAKMA-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.13
Rot. Bonds6

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

5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284393) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284393
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCCC1c1ccccc1)n2C
InChIInChI=1S/C28H29N3O3/c1-3-18-16-23(28(33)34)27(32)29-26(18)20-11-12-24-21(14-20)15-22(30(24)2)17-31-13-7-10-25(31)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,25H,3,7,10,13,17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyQADVHQIFYWAKMA-UHFFFAOYSA-N
XLogP5.13
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284393) is 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CCCC1c1ccccc1)n2C.
What is the InChIKey of 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is QADVHQIFYWAKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-3-18-16-23(28(33)34)27(32)29-26(18)20-11-12-24-21(14-20)15-22(30(24)2)17-31-13-7-10-25(31)19-8-5-4-6-9-19/h4-6,8-9,11-12,14-16,25H,3,7,10,13,17H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[1-methyl-2-[(2-phenylpyrrolidin-1-yl)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).