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

C27H26N2O3 — CID 2083622

IUPAC[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O3/c1-3-29(4-2)21-16-14-20(15-17-21)27(31)32-26(19-10-6-5-7-11-19)25(30)23-18-28-24-13-9-8-12-22(23)24/h5-18,26,28H,3-4H2,1-2H3/t26-/m0/s1
InChIKeySRNGHKKBLRBXBP-SANMLTNESA-N
MW426.52 g/mol
LogP5.80
Rot. Bonds8

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

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate (PubChem CID 2083622) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate.

Molecular Properties

Compound Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
PubChem CID2083622
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)O[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C27H26N2O3/c1-3-29(4-2)21-16-14-20(15-17-21)27(31)32-26(19-10-6-5-7-11-19)25(30)23-18-28-24-13-9-8-12-22(23)24/h5-18,26,28H,3-4H2,1-2H3/t26-/m0/s1
InChIKeySRNGHKKBLRBXBP-SANMLTNESA-N
XLogP5.80
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate with MolForge

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Related Compounds

[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylsulfamoyl)benzoate
CID 2557318
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-formylbenzoate
CID 7966376
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 16540197
[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
[4-(diethylamino)phenyl]-(1H-indol-3-yl)methanone
CID 4256394
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 2479594
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-methoxy-4-propoxybenzoate
CID 3504563
[(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] 3-(dimethylsulfamoyl)benzoate
CID 2653795
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 4003989
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 4571389

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate?
The IUPAC name of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate (CID 2083622) is [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate.
What is the SMILES notation for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate?
The canonical SMILES for [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate is CCN(CC)c1ccc(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-(diethylamino)benzoate?
The InChIKey is SRNGHKKBLRBXBP-SANMLTNESA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-29(4-2)21-16-14-20(15-17-21)27(31)32-26(19-10-6-5-7-11-19)25(30)23-18-28-24-13-9-8-12-22(23)24/h5-18,26,28H,3-4H2,1-2H3/t26-/m0/s1.
What are the key properties of [(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate?
[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4-(diethylamino)benzoate has a molecular weight of 426.52 g/mol, XLogP of 5.80, 8 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-(diethylamino)benzoate is sourced from PubChem (CID 2083622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).