3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid

C32H34N2O4 — CID 57141386

IUPAC3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid
SMILESCC(=CC(=O)O)CCc1cn(C(C)C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C32H34N2O4/c1-23(19-31(35)36)13-14-27-21-34(24(2)32(37)33-18-17-25-9-5-3-6-10-25)30-16-15-28(20-29(27)30)38-22-26-11-7-4-8-12-26/h3-12,15-16,19-21,24H,13-14,17-18,22H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPQTSYYQNLLQCTJ-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.10
Rot. Bonds12

About 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid

3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid (PubChem CID 57141386) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid.

Molecular Properties

Compound Name3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid
PubChem CID57141386
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid
SMILESCC(=CC(=O)O)CCc1cn(C(C)C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C32H34N2O4/c1-23(19-31(35)36)13-14-27-21-34(24(2)32(37)33-18-17-25-9-5-3-6-10-25)30-16-15-28(20-29(27)30)38-22-26-11-7-4-8-12-26/h3-12,15-16,19-21,24H,13-14,17-18,22H2,1-2H3,(H,33,37)(H,35,36)
InChIKeyPQTSYYQNLLQCTJ-UHFFFAOYSA-N
XLogP6.10
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-6-phenylmethoxyindol-3-yl]propanoic acid
CID 57037980
3-[5-[(4-methylphenyl)methoxy]-1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]indol-3-yl]prop-2-enoic acid
CID 57020473
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
(2R)-2-[4-(phenoxymethyl)triazol-1-yl]-N-(2-phenylethyl)propanamide
CID 124938567
4-(methylamino)-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
CID 119735749
methyl 3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoate
CID 19372238
N-(2-phenylethyl)-2-pyrrol-1-ylpropanamide
CID 17086628
N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
CID 11823080
N-[2-(5-methoxy-1-propan-2-ylindol-3-yl)ethyl]acetamide
CID 86078316
(E)-3-[3-(2-oxoethyl)-5-phenylmethoxyindol-1-yl]prop-2-enoic acid
CID 142024649
3-[1-[2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]propanoic acid
CID 19372260
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid?
The IUPAC name of 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid (CID 57141386) is 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid.
What is the SMILES notation for 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid?
The canonical SMILES for 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid is CC(=CC(=O)O)CCc1cn(C(C)C(=O)NCCc2ccccc2)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid?
The InChIKey is PQTSYYQNLLQCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-23(19-31(35)36)13-14-27-21-34(24(2)32(37)33-18-17-25-9-5-3-6-10-25)30-16-15-28(20-29(27)30)38-22-26-11-7-4-8-12-26/h3-12,15-16,19-21,24H,13-14,17-18,22H2,1-2H3,(H,33,37)(H,35,36).
What are the key properties of 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid?
3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid has a molecular weight of 510.63 g/mol, XLogP of 6.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[1-oxo-1-(2-phenylethylamino)propan-2-yl]-5-phenylmethoxyindol-3-yl]pent-2-enoic acid is sourced from PubChem (CID 57141386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).