3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

C19H16N2O4 — CID 138523726

IUPAC3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCNC(=O)c1cc(C(=O)O)cc2c1OCC2c1cccc2[nH]ccc12
InChIInChI=1S/C19H16N2O4/c1-20-18(22)14-8-10(19(23)24)7-13-15(9-25-17(13)14)11-3-2-4-16-12(11)5-6-21-16/h2-8,15,21H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyBRLSIIVGQIZRJA-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.75
Rot. Bonds3

About 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid

3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (PubChem CID 138523726) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
PubChem CID138523726
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILESCNC(=O)c1cc(C(=O)O)cc2c1OCC2c1cccc2[nH]ccc12
InChIInChI=1S/C19H16N2O4/c1-20-18(22)14-8-10(19(23)24)7-13-15(9-25-17(13)14)11-3-2-4-16-12(11)5-6-21-16/h2-8,15,21H,9H2,1H3,(H,20,22)(H,23,24)
InChIKeyBRLSIIVGQIZRJA-UHFFFAOYSA-N
XLogP2.75
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-N,5-dimethyl-2,3-dihydro-1-benzofuran-7-carboxamide
CID 138533678
3-[1-(2-hydroxyethyl)indol-4-yl]-7-N-methyl-5-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138533556
7-N-methyl-5-N-(oxolan-3-yl)-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119561
(3R)-5-N-cyclopropyl-3-(3-fluorophenyl)-7-N-methyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 138533560
5-N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-7-N-methyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 167148403
2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 131988963
3-(3-cyanophenyl)-7-N-methyl-5-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119656
2-[(R)-hydroxy(1H-indol-4-yl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 175774650
(2R,3R)-2-(hydroxymethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 138618845
1-(1H-indol-4-ylmethyl)-3-N-methyl-2-oxopyridine-3,5-dicarboxamide
CID 126676411
N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1H-indole-4-carboxamide
CID 161125396
5-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]-1-(1H-indol-4-ylmethyl)-N-methyl-2-oxopyridine-3-carboxamide
CID 162227887

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid (CID 138523726) is 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is CNC(=O)c1cc(C(=O)O)cc2c1OCC2c1cccc2[nH]ccc12.
What is the InChIKey of 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
The InChIKey is BRLSIIVGQIZRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-20-18(22)14-8-10(19(23)24)7-13-15(9-25-17(13)14)11-3-2-4-16-12(11)5-6-21-16/h2-8,15,21H,9H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid?
3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-4-yl)-7-(methylcarbamoyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 138523726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).