3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid

C30H32N2O5 — CID 19372260

IUPAC3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
SMILESCOc1ccc(CCN(C)C(=O)Cn2cc(CCC(=O)O)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C30H32N2O5/c1-31(17-16-22-8-11-25(36-2)12-9-22)29(33)20-32-19-24(10-15-30(34)35)27-18-26(13-14-28(27)32)37-21-23-6-4-3-5-7-23/h3-9,11-14,18-19H,10,15-17,20-21H2,1-2H3,(H,34,35)
InChIKeyCANPIWFUWOFQEI-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.95
Rot. Bonds12

About 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid

3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid (PubChem CID 19372260) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
PubChem CID19372260
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
SMILESCOc1ccc(CCN(C)C(=O)Cn2cc(CCC(=O)O)c3cc(OCc4ccccc4)ccc32)cc1
InChIInChI=1S/C30H32N2O5/c1-31(17-16-22-8-11-25(36-2)12-9-22)29(33)20-32-19-24(10-15-30(34)35)27-18-26(13-14-28(27)32)37-21-23-6-4-3-5-7-23/h3-9,11-14,18-19H,10,15-17,20-21H2,1-2H3,(H,34,35)
InChIKeyCANPIWFUWOFQEI-UHFFFAOYSA-N
XLogP4.95
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoate
CID 19372238
2-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]acetic acid
CID 11798055
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 19372228
3-[5-[2-[methyl(2-phenylethyl)amino]-2-oxoethoxy]-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]indol-3-yl]propanoic acid
CID 54082208
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10814139
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-3-carbonyl]benzoate
CID 10650511
2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 54097807
ethyl (Z)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoate
CID 19372330
2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]-N,N-dimethylethanamine
CID 3028951
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
4-[[3-(2-aminoethyl)-5-[(3-methoxyphenyl)methoxy]indol-1-yl]methyl]benzoic acid
CID 70053001
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid (CID 19372260) is 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid is COc1ccc(CCN(C)C(=O)Cn2cc(CCC(=O)O)c3cc(OCc4ccccc4)ccc32)cc1.
What is the InChIKey of 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
The InChIKey is CANPIWFUWOFQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-31(17-16-22-8-11-25(36-2)12-9-22)29(33)20-32-19-24(10-15-30(34)35)27-18-26(13-14-28(27)32)37-21-23-6-4-3-5-7-23/h3-9,11-14,18-19H,10,15-17,20-21H2,1-2H3,(H,34,35).
What are the key properties of 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid?
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid has a molecular weight of 500.60 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 19372260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).