2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid

C21H22N2O5 — CID 10271239

IUPAC2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid
SMILESCOc1cc2[nH]c(C)c(CC(=O)Nc3cc(C)ccc3C(=O)O)c2cc1OC
InChIInChI=1S/C21H22N2O5/c1-11-5-6-13(21(25)26)16(7-11)23-20(24)9-14-12(2)22-17-10-19(28-4)18(27-3)8-15(14)17/h5-8,10,22H,9H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyFIYIJHDRTWPPQL-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.68
Rot. Bonds6

About 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid

2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid (PubChem CID 10271239) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid
PubChem CID10271239
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid
SMILESCOc1cc2[nH]c(C)c(CC(=O)Nc3cc(C)ccc3C(=O)O)c2cc1OC
InChIInChI=1S/C21H22N2O5/c1-11-5-6-13(21(25)26)16(7-11)23-20(24)9-14-12(2)22-17-10-19(28-4)18(27-3)8-15(14)17/h5-8,10,22H,9H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyFIYIJHDRTWPPQL-UHFFFAOYSA-N
XLogP3.68
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.68
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]benzoic acid
CID 10133618
N-(2,4-dimethylphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212169
N-(2,5-dimethoxyphenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212208
methyl 4-chloro-3-[[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]amino]benzoate
CID 113212303
methyl 2-(2,6-dimethyl-1H-indol-3-yl)acetate
CID 54107367
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-(2-hydroxy-4-methylphenyl)acetamide
CID 46450419
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 1342326
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 136890158
N-(2-methoxy-5-methylphenyl)-2-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 110772643
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(5-chloro-2-methylphenyl)acetamide
CID 113212020
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-(4-methylphenyl)acetamide
CID 31855827

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid (CID 10271239) is 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid is COc1cc2[nH]c(C)c(CC(=O)Nc3cc(C)ccc3C(=O)O)c2cc1OC.
What is the InChIKey of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid?
The InChIKey is FIYIJHDRTWPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-11-5-6-13(21(25)26)16(7-11)23-20(24)9-14-12(2)22-17-10-19(28-4)18(27-3)8-15(14)17/h5-8,10,22H,9H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid?
2-[[2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-4-methylbenzoic acid has a molecular weight of 382.42 g/mol, XLogP of 3.68, 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]-4-methylbenzoic acid is sourced from PubChem (CID 10271239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).