2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid

C18H15N3O3 — CID 131988963

IUPAC2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
SMILESC=C(c1cc(C(=O)O)cc(C(=O)NC)n1)c1cccc2[nH]ccc12
InChIInChI=1S/C18H15N3O3/c1-10(12-4-3-5-14-13(12)6-7-20-14)15-8-11(18(23)24)9-16(21-15)17(22)19-2/h3-9,20H,1H2,2H3,(H,19,22)(H,23,24)
InChIKeyPFVYTYXGVCEYMI-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.68
Rot. Bonds4

About 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid

2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid (PubChem CID 131988963) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
PubChem CID131988963
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
SMILESC=C(c1cc(C(=O)O)cc(C(=O)NC)n1)c1cccc2[nH]ccc12
InChIInChI=1S/C18H15N3O3/c1-10(12-4-3-5-14-13(12)6-7-20-14)15-8-11(18(23)24)9-16(21-15)17(22)19-2/h3-9,20H,1H2,2H3,(H,19,22)(H,23,24)
InChIKeyPFVYTYXGVCEYMI-UHFFFAOYSA-N
XLogP2.68
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(R)-hydroxy(1H-indol-4-yl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 175774650
6-[1-(1H-indol-4-yl)ethenyl]pyridine-2,4-dicarbaldehyde
CID 131997148
N-(4,6-dimethylpyrimidin-2-yl)-1H-indole-4-carboxamide
CID 43582943
tert-butyl 2-[1-(2-methoxyphenyl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
CID 131997127
3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138523726
4-N-(3-azabicyclo[3.1.0]hexan-6-yl)-6-(1H-indol-4-ylmethyl)-2-N-methylpyridine-2,4-dicarboxamide
CID 155238143
1H-indole-4-carbohydrazide
CID 43316644
(2S)-2-(1H-indole-4-carbonylamino)propanoic acid
CID 93286189
2-(1H-indole-4-carbonylamino)-3,3-dimethylbutanoic acid
CID 43467273
6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-(1-methylpyrazol-4-yl)pyridine-2,4-dicarboxamide
CID 151593325
N-(3,5-difluorophenyl)-1H-indole-4-carboxamide
CID 43582668
6-(1H-indol-4-ylmethyl)-2-N-methyl-4-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-ylidene]pyridine-2,4-dicarboxamide
CID 163909533

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid (CID 131988963) is 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid is C=C(c1cc(C(=O)O)cc(C(=O)NC)n1)c1cccc2[nH]ccc12.
What is the InChIKey of 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid?
The InChIKey is PFVYTYXGVCEYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-10(12-4-3-5-14-13(12)6-7-20-14)15-8-11(18(23)24)9-16(21-15)17(22)19-2/h3-9,20H,1H2,2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid?
2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid has a molecular weight of 321.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 131988963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).