3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid

C29H30N2O4 — CID 57037980

IUPAC3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid
SMILESCC(C(=O)NCCc1ccccc1)n1cc(CCC(=O)O)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C29H30N2O4/c1-21(29(34)30-17-16-22-8-4-2-5-9-22)31-19-24(12-15-28(32)33)26-14-13-25(18-27(26)31)35-20-23-10-6-3-7-11-23/h2-11,13-14,18-19,21H,12,15-17,20H2,1H3,(H,30,34)(H,32,33)
InChIKeyLVWOBSPLSRWKHW-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.16
Rot. Bonds11

About 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid

3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid (PubChem CID 57037980) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid
PubChem CID57037980
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid
SMILESCC(C(=O)NCCc1ccccc1)n1cc(CCC(=O)O)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C29H30N2O4/c1-21(29(34)30-17-16-22-8-4-2-5-9-22)31-19-24(12-15-28(32)33)26-14-13-25(18-27(26)31)35-20-23-10-6-3-7-11-23/h2-11,13-14,18-19,21H,12,15-17,20H2,1H3,(H,30,34)(H,32,33)
InChIKeyLVWOBSPLSRWKHW-UHFFFAOYSA-N
XLogP5.16
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid with MolForge

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Related Compounds

3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid
CID 57141386
3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid
CID 57020473
3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 19372228
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
N-(2-phenylethyl)-2-pyrrol-1-ylpropanamide
CID 17086628
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-(2-phenylethyl)propanamide
CID 124938567
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260
3-(5-phenylmethoxy-1-benzothiophen-3-yl)propanoic acid
CID 19696816
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
4-(methylamino)-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
CID 119735749

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid (CID 57037980) is 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid is CC(C(=O)NCCc1ccccc1)n1cc(CCC(=O)O)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid?
The InChIKey is LVWOBSPLSRWKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-21(29(34)30-17-16-22-8-4-2-5-9-22)31-19-24(12-15-28(32)33)26-14-13-25(18-27(26)31)35-20-23-10-6-3-7-11-23/h2-11,13-14,18-19,21H,12,15-17,20H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid?
3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 57037980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).