[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate

C24H17NO4 — CID 7966376

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C24H17NO4/c26-15-16-10-12-18(13-11-16)24(28)29-23(17-6-2-1-3-7-17)22(27)20-14-25-21-9-5-4-8-19(20)21/h1-15,23,25H/t23-/m0/s1
InChIKeyFBKWXMSFYVVEOD-QHCPKHFHSA-N
MW383.40 g/mol
LogP4.76
Rot. Bonds6

About [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate (PubChem CID 7966376) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
PubChem CID7966376
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C24H17NO4/c26-15-16-10-12-18(13-11-16)24(28)29-23(17-6-2-1-3-7-17)22(27)20-14-25-21-9-5-4-8-19(20)21/h1-15,23,25H/t23-/m0/s1
InChIKeyFBKWXMSFYVVEOD-QHCPKHFHSA-N
XLogP4.76
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
CID 2083622
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethoxy)benzoate
CID 4537879
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513220
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385767
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 1,3-benzothiazole-6-carboxylate
CID 4830727
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2125094
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2653795

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate (CID 7966376) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate is O=Cc1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate?
The InChIKey is FBKWXMSFYVVEOD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H17NO4/c26-15-16-10-12-18(13-11-16)24(28)29-23(17-6-2-1-3-7-17)22(27)20-14-25-21-9-5-4-8-19(20)21/h1-15,23,25H/t23-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate is sourced from PubChem (CID 7966376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).