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

C25H20N2O4 — CID 8606163

IUPAC[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C25H20N2O4/c1-16(28)18-10-7-11-19(14-18)27-24(29)23(17-8-3-2-4-9-17)31-25(30)21-15-26-22-13-6-5-12-20(21)22/h2-15,23,26H,1H3,(H,27,29)/t23-/m0/s1
InChIKeyDZTRSRWBVQRWOY-QHCPKHFHSA-N
MW412.45 g/mol
LogP4.91
Rot. Bonds6

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

[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate (PubChem CID 8606163) 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-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
PubChem CID8606163
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2c[nH]c3ccccc23)c2ccccc2)c1
InChIInChI=1S/C25H20N2O4/c1-16(28)18-10-7-11-19(14-18)27-24(29)23(17-8-3-2-4-9-17)31-25(30)21-15-26-22-13-6-5-12-20(21)22/h2-15,23,26H,1H3,(H,27,29)/t23-/m0/s1
InChIKeyDZTRSRWBVQRWOY-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

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

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Related Compounds

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 16508788
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
CID 7713467
[(1R)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-hydroxy-3-methylbenzoate
CID 8814152
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789739
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 2342428
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2407466
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2,4,5-trimethylfuran-3-carboxylate
CID 16570945
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 9382359
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7493007

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate?
The IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate (CID 8606163) is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate?
The canonical SMILES for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate is CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2c[nH]c3ccccc23)c2ccccc2)c1.
What is the InChIKey of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate?
The InChIKey is DZTRSRWBVQRWOY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-16(28)18-10-7-11-19(14-18)27-24(29)23(17-8-3-2-4-9-17)31-25(30)21-15-26-22-13-6-5-12-20(21)22/h2-15,23,26H,1H3,(H,27,29)/t23-/m0/s1.
What are the key properties of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate?
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-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-3-carboxylate is sourced from PubChem (CID 8606163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).