4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride

C20H22ClN3O4 — CID 118950932

IUPAC4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
SMILESCl.Cn1c(CN2CCCC2)cc2cc(-c3cc(O)c(C(=O)O)c(=O)[nH]3)ccc21
InChIInChI=1S/C20H21N3O4.ClH/c1-22-14(11-23-6-2-3-7-23)9-13-8-12(4-5-16(13)22)15-10-17(24)18(20(26)27)19(25)21-15;/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,26,27)(H2,21,24,25);1H
InChIKeyFXMWMCKNVGBBGS-UHFFFAOYSA-N
MW403.87 g/mol
LogP2.95
Rot. Bonds4

About 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride

4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride (PubChem CID 118950932) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
PubChem CID118950932
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride
SMILESCl.Cn1c(CN2CCCC2)cc2cc(-c3cc(O)c(C(=O)O)c(=O)[nH]3)ccc21
InChIInChI=1S/C20H21N3O4.ClH/c1-22-14(11-23-6-2-3-7-23)9-13-8-12(4-5-16(13)22)15-10-17(24)18(20(26)27)19(25)21-15;/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,26,27)(H2,21,24,25);1H
InChIKeyFXMWMCKNVGBBGS-UHFFFAOYSA-N
XLogP2.95
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride (CID 118950932) is 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride is Cl.Cn1c(CN2CCCC2)cc2cc(-c3cc(O)c(C(=O)O)c(=O)[nH]3)ccc21.
What is the InChIKey of 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is FXMWMCKNVGBBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.ClH/c1-22-14(11-23-6-2-3-7-23)9-13-8-12(4-5-16(13)22)15-10-17(24)18(20(26)27)19(25)21-15;/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,26,27)(H2,21,24,25);1H.
What are the key properties of 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride?
4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 403.87 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[1-methyl-2-(pyrrolidin-1-ylmethyl)indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 118950932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).