[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate

C25H21NO3 — CID 7466030

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cc3ccccc3[nH]2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-16-7-11-18(12-8-16)23(27)24(19-13-9-17(2)10-14-19)29-25(28)22-15-20-5-3-4-6-21(20)26-22/h3-15,24,26H,1-2H3/t24-/m0/s1
InChIKeyJGYYGBHBIKDDOQ-DEOSSOPVSA-N
MW383.45 g/mol
LogP5.57
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate (PubChem CID 7466030) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate
PubChem CID7466030
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)c2cc3ccccc3[nH]2)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-16-7-11-18(12-8-16)23(27)24(19-13-9-17(2)10-14-19)29-25(28)22-15-20-5-3-4-6-21(20)26-22/h3-15,24,26H,1-2H3/t24-/m0/s1
InChIKeyJGYYGBHBIKDDOQ-DEOSSOPVSA-N
XLogP5.57
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-2-carboxylate
CID 7713467
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
(3,5-dimethylphenyl) 1H-indole-2-carboxylate
CID 150748218
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(2S)-1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 7466148
chloro 1H-indole-2-carboxylate
CID 68813525

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate (CID 7466030) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate is Cc1ccc(C(=O)[C@@H](OC(=O)c2cc3ccccc3[nH]2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate?
The InChIKey is JGYYGBHBIKDDOQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21NO3/c1-16-7-11-18(12-8-16)23(27)24(19-13-9-17(2)10-14-19)29-25(28)22-15-20-5-3-4-6-21(20)26-22/h3-15,24,26H,1-2H3/t24-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1H-indole-2-carboxylate is sourced from PubChem (CID 7466030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).