(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone

C25H23NOS — CID 7599064

IUPAC(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
SMILESCCc1cccc2c(C(=O)[C@@H](SCc3ccccc3)c3ccccc3)c[nH]c12
InChIInChI=1S/C25H23NOS/c1-2-19-14-9-15-21-22(16-26-23(19)21)24(27)25(20-12-7-4-8-13-20)28-17-18-10-5-3-6-11-18/h3-16,25-26H,2,17H2,1H3/t25-/m0/s1
InChIKeyZGJRZYFBBVPQID-VWLOTQADSA-N
MW385.53 g/mol
LogP6.59
Rot. Bonds7

About (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone

(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone (PubChem CID 7599064) has the molecular formula C25H23NOS and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
PubChem CID7599064
Molecular FormulaC25H23NOS
Molecular Weight385.53 g/mol
Exact Mass385.15
IUPAC Name(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
SMILESCCc1cccc2c(C(=O)[C@@H](SCc3ccccc3)c3ccccc3)c[nH]c12
InChIInChI=1S/C25H23NOS/c1-2-19-14-9-15-21-22(16-26-23(19)21)24(27)25(20-12-7-4-8-13-20)28-17-18-10-5-3-6-11-18/h3-16,25-26H,2,17H2,1H3/t25-/m0/s1
InChIKeyZGJRZYFBBVPQID-VWLOTQADSA-N
XLogP6.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-cyclopentylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 7599104
2-(butylamino)-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone
CID 4849520
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 3-phenylpropanoate
CID 7654657
1-(7-ethyl-1H-indol-3-yl)-2-[(4-methylphenyl)methylamino]-2-phenylethanone
CID 4851610
3-[(1R)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 25384946
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] (2S)-2-phenylbutanoate
CID 7811434
2-[2-[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 51645649
[(1S)-2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-methylbenzoate
CID 7718003
N-[2-[[2-(7-ethyl-1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]ethyl]acetamide
CID 4826075
1-(7-ethyl-1H-indol-3-yl)octan-1-one
CID 43339303
1-(7-ethyl-1H-indol-3-yl)-2-(4-fluorophenyl)ethanone
CID 43339295
7-ethyl-3-[(7-ethyl-1H-indol-3-yl)-phenylmethyl]-1H-indole
CID 101447638

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
The IUPAC name of (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone (CID 7599064) is (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone.
What is the SMILES notation for (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
The canonical SMILES for (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone is CCc1cccc2c(C(=O)[C@@H](SCc3ccccc3)c3ccccc3)c[nH]c12.
What is the InChIKey of (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
The InChIKey is ZGJRZYFBBVPQID-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23NOS/c1-2-19-14-9-15-21-22(16-26-23(19)21)24(27)25(20-12-7-4-8-13-20)28-17-18-10-5-3-6-11-18/h3-16,25-26H,2,17H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone?
(2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone has a molecular weight of 385.53 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-1-(7-ethyl-1H-indol-3-yl)-2-phenylethanone is sourced from PubChem (CID 7599064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).