2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid

C21H18N2O5 — CID 45105267

IUPAC2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O
InChIInChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCYMXZVQAGCGDHU-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.41
Rot. Bonds6

About 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid

2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid (PubChem CID 45105267) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid
PubChem CID45105267
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O
InChIInChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25)
InChIKeyCYMXZVQAGCGDHU-UHFFFAOYSA-N
XLogP3.41
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

glycine, N,N-dimethyl-, 2-(1H-indol-2-ylcarbonyl)-1H-indol-5-yl ester
CID 644355
5-(2-fluoroethoxy)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-2-carboxamide;oxalic acid
CID 76311261
2-[3-(furan-2-ylcarbonyl)-1H-indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3157244
3-{[(4-Ethoxyphenyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 4226872
6-methoxy-N-(3-methoxypropyl)furo[2,3-b]quinoline-2-carboxamide
CID 20853842
4-([3-(2-amino-1,2-dioxoethyl)-2-ethyl-1-(phenylmethyl)-1H-indol-5-yl]oxy]butanoic acid
CID 9931285
Benzofuran-2-yl-[2-methyl-1-(2-morpholin-4-yl-ethyl)-1H-indol-3-yl]-methanone
CID 10045804
[(2-Benzofuran-2-yl-quinoline-4-carbonyl)-amino]-phenyl-acetic acid methyl ester
CID 10160182
1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 10599324
2-(2-benzoyl-8-methoxy-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11631965
(R)-8-(3-(2-methylpyrrolidin-1-yl)propoxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16122898
8-(3-((2S,5S)-2,5-dimethylpyrrolidin-1-yl)propoxy)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16679611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
The IUPAC name of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid (CID 45105267) is 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid is COc1ccc2c(c1)cc(CNC(=O)c1cc3ccccc3o1)n2CC(=O)O.
What is the InChIKey of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
The InChIKey is CYMXZVQAGCGDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-27-16-6-7-17-14(9-16)8-15(23(17)12-20(24)25)11-22-21(26)19-10-13-4-2-3-5-18(13)28-19/h2-10H,11-12H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid?
2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-benzofuran-2-carbonylamino)methyl]-5-methoxyindol-1-yl]acetic acid is sourced from PubChem (CID 45105267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).