[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate

C25H20N2O4 — CID 7713467

IUPAC[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cc3ccccc3[nH]2)c2ccccc2)c1
InChIInChI=1S/C25H20N2O4/c1-16(28)18-11-7-12-20(14-18)26-24(29)23(17-8-3-2-4-9-17)31-25(30)22-15-19-10-5-6-13-21(19)27-22/h2-15,23,27H,1H3,(H,26,29)/t23-/m0/s1
InChIKeyUPGIVFQZSZXVCZ-QHCPKHFHSA-N
MW412.45 g/mol
LogP4.91
Rot. Bonds6

About [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate

[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate (PubChem CID 7713467) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
PubChem CID7713467
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cc3ccccc3[nH]2)c2ccccc2)c1
InChIInChI=1S/C25H20N2O4/c1-16(28)18-11-7-12-20(14-18)26-24(29)23(17-8-3-2-4-9-17)31-25(30)22-15-19-10-5-6-13-21(19)27-22/h2-15,23,27H,1H3,(H,26,29)/t23-/m0/s1
InChIKeyUPGIVFQZSZXVCZ-QHCPKHFHSA-N
XLogP4.91
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
CID 8606163
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
[(1R)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-3-methylbenzoate
CID 8814152
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 16508788
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 16570945
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-2-carboxylate
CID 7723727
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7980213
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] pentanoate
CID 16540185
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 4104729
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011293
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2407466

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate?
The IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate (CID 7713467) is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate is CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2cc3ccccc3[nH]2)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate?
The InChIKey is UPGIVFQZSZXVCZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-16(28)18-11-7-12-20(14-18)26-24(29)23(17-8-3-2-4-9-17)31-25(30)22-15-19-10-5-6-13-21(19)27-22/h2-15,23,27H,1H3,(H,26,29)/t23-/m0/s1.
What are the key properties of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate?
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7713467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).