2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid

C20H20N2O5 — CID 10133618

IUPAC2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid
SMILESCOc1cc2[nH]c(C)c(CC(=O)Nc3ccccc3C(=O)O)c2cc1OC
InChIInChI=1S/C20H20N2O5/c1-11-13(14-8-17(26-2)18(27-3)10-16(14)21-11)9-19(23)22-15-7-5-4-6-12(15)20(24)25/h4-8,10,21H,9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyIDAFAJSDIFJITE-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.37
Rot. Bonds6

About 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid

2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid (PubChem CID 10133618) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid
PubChem CID10133618
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid
SMILESCOc1cc2[nH]c(C)c(CC(=O)Nc3ccccc3C(=O)O)c2cc1OC
InChIInChI=1S/C20H20N2O5/c1-11-13(14-8-17(26-2)18(27-3)10-16(14)21-11)9-19(23)22-15-7-5-4-6-12(15)20(24)25/h4-8,10,21H,9H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyIDAFAJSDIFJITE-UHFFFAOYSA-N
XLogP3.37
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid
CID 10271239
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208
2-[[2-(2-methoxyanilino)acetyl]amino]benzoic acid
CID 18929239
N-(2-hydroxyphenyl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31984043
5-chloro-3-[2-(2-methoxyanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 15995628
N-(2-tert-butylphenyl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 113211880
N-(2,4-dimethylphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212169
2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 12746862
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-1H-indol-3-yl)acetamide
CID 31886769
2-(5-methoxy-2-methyl-1H-indol-3-yl)-N-(3-methoxyphenyl)acetamide
CID 113212201
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113212039
2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
CID 129111234

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid (CID 10133618) is 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid is COc1cc2[nH]c(C)c(CC(=O)Nc3ccccc3C(=O)O)c2cc1OC.
What is the InChIKey of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid?
The InChIKey is IDAFAJSDIFJITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-11-13(14-8-17(26-2)18(27-3)10-16(14)21-11)9-19(23)22-15-7-5-4-6-12(15)20(24)25/h4-8,10,21H,9H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid?
2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 10133618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).