2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid

C21H21BrN2O5 — CID 166377755

IUPAC2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(=O)c2cc3c(Br)cc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C21H21BrN2O5/c1-12-6-15(22)14-9-17(23-16(14)7-12)21(27)24(11-20(25)26)10-13-4-5-18(28-2)19(8-13)29-3/h4-9,23H,10-11H2,1-3H3,(H,25,26)
InChIKeyZBYJWYGZABGOLZ-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.98
Rot. Bonds7

About 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid

2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid (PubChem CID 166377755) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
PubChem CID166377755
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
SMILESCOc1ccc(CN(CC(=O)O)C(=O)c2cc3c(Br)cc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C21H21BrN2O5/c1-12-6-15(22)14-9-17(23-16(14)7-12)21(27)24(11-20(25)26)10-13-4-5-18(28-2)19(8-13)29-3/h4-9,23H,10-11H2,1-3H3,(H,25,26)
InChIKeyZBYJWYGZABGOLZ-UHFFFAOYSA-N
XLogP3.98
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-N-prop-2-enyl-1H-indole-2-carboxamide
CID 4976318
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 43036110
2-[(3,4-dimethoxybenzoyl)-[(3,5-dimethoxyphenyl)methyl]amino]acetic acid
CID 119197682
1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1157171
2-[benzyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 119196911
3-[acetyl-[(3,4-dimethoxyphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113122053
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152
N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-1H-indole-2-carboxamide
CID 113207316
2,6-dibromo-N-[(3,4-dimethoxyphenyl)methyl]-4-methylaniline
CID 28984269
N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
2-[cyclopentyl-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39401965

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid (CID 166377755) is 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid is COc1ccc(CN(CC(=O)O)C(=O)c2cc3c(Br)cc(C)cc3[nH]2)cc1OC.
What is the InChIKey of 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid?
The InChIKey is ZBYJWYGZABGOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-12-6-15(22)14-9-17(23-16(14)7-12)21(27)24(11-20(25)26)10-13-4-5-18(28-2)19(8-13)29-3/h4-9,23H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid?
2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid has a molecular weight of 461.31 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-6-methyl-1H-indole-2-carbonyl)-[(3,4-dimethoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 166377755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).