2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid

C24H28N2O4 — CID 129457824

IUPAC2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid
SMILESCCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C24H28N2O4/c1-3-14-25-16-19(21-6-4-5-7-22(21)25)10-13-23(27)26(17-24(28)29)15-18-8-11-20(30-2)12-9-18/h4-9,11-12,16H,3,10,13-15,17H2,1-2H3,(H,28,29)
InChIKeyRAGMJNQNOUJQIW-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.11
Rot. Bonds10

About 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid

2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid (PubChem CID 129457824) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid
PubChem CID129457824
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid
SMILESCCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccc(OC)cc2)c2ccccc21
InChIInChI=1S/C24H28N2O4/c1-3-14-25-16-19(21-6-4-5-7-22(21)25)10-13-23(27)26(17-24(28)29)15-18-8-11-20(30-2)12-9-18/h4-9,11-12,16H,3,10,13-15,17H2,1-2H3,(H,28,29)
InChIKeyRAGMJNQNOUJQIW-UHFFFAOYSA-N
XLogP4.11
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Pci-34051
CID 24753719
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
c[L-Tyr(OMe)-D-pro-L-Phe-D-trp]
CID 44583387
c[L-Phe-D-pro-L-Tyr(OMe)-D-trp]
CID 44583388
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
N-[(4-ethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 2450324
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2464912
N-(4-methoxybenzoyl)tryptophan
CID 2787197
3-(1H-indol-3-yl)-N-(2-phenoxyethyl)propanamide
CID 4879910
1-(1H-Indol-3-ylcarbonyl)-N-(4-methoxybenzyl)formamide
CID 1588018

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid (CID 129457824) is 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid is CCCn1cc(CCC(=O)N(CC(=O)O)Cc2ccc(OC)cc2)c2ccccc21.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid?
The InChIKey is RAGMJNQNOUJQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-14-25-16-19(21-6-4-5-7-22(21)25)10-13-23(27)26(17-24(28)29)15-18-8-11-20(30-2)12-9-18/h4-9,11-12,16H,3,10,13-15,17H2,1-2H3,(H,28,29).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid?
2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid has a molecular weight of 408.50 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[3-(1-propylindol-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 129457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).