(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole

C23H23NS — CID 134999224

IUPAC(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole
SMILESC[C@@]1(CSc2ccccc2)CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H23NS/c1-23(18-25-20-12-6-3-7-13-20)17-24(16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)23/h2-15H,16-18H2,1H3/t23-/m0/s1
InChIKeyNQSAITGAPQZLQY-QHCPKHFHSA-N
MW345.51 g/mol
LogP5.76
Rot. Bonds5

About (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole

(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole (PubChem CID 134999224) has the molecular formula C23H23NS and a molecular weight of 345.51 g/mol. Its IUPAC name is (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole.

Molecular Properties

Compound Name(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole
PubChem CID134999224
Molecular FormulaC23H23NS
Molecular Weight345.51 g/mol
Exact Mass345.16
IUPAC Name(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole
SMILESC[C@@]1(CSc2ccccc2)CN(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C23H23NS/c1-23(18-25-20-12-6-3-7-13-20)17-24(16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)23/h2-15H,16-18H2,1H3/t23-/m0/s1
InChIKeyNQSAITGAPQZLQY-QHCPKHFHSA-N
XLogP5.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.51
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(3beta,5beta,8beta)-9,10-Didehydro-2,3-dihydro-6-methyl-8-(phenylthiomethyl) ergoline
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1-(2-Methyl-2,3-dihydroindol-1-yl)-2-phenylsulfanylethanone
CID 3435469
1-benzyl-3,3-dimethyl-1,3-dihydro-2H-indole-2-thione
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(2Z)-1,3,3-trimethyl-2-[(2-nitrophenyl)sulfanylmethylidene]indole
CID 2055901
N,N-dimethyl-2-[(6E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]sulfanylethanamine iodide
CID 145976611
2,3-Dihydro-3,3-dimethyl-1-phenyl-1H-indole
CID 11075021
1-Benzyl-3,3-dimethyl-2,3-dihydro-1H-indole
CID 14113269
(4aR)-9-benzyl-4a-phenyl-3,4-dihydro-2H-carbazole
CID 102496148
Benzenamine, 4,4'-(4-(2,3-dihydro-1,3,3-trimethyl-1H-indol-2-yl)-1,3-butadien-1-ylidene)bis(N,N-dimethyl-
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1-(4,5,6,7-Tetrahydro-1-benzothiophen-3-ylmethyl)-2,3-dihydroindole
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole?
The IUPAC name of (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole (CID 134999224) is (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole.
What is the SMILES notation for (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole?
The canonical SMILES for (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole is C[C@@]1(CSc2ccccc2)CN(Cc2ccccc2)c2ccccc21.
What is the InChIKey of (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole?
The InChIKey is NQSAITGAPQZLQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23NS/c1-23(18-25-20-12-6-3-7-13-20)17-24(16-19-10-4-2-5-11-19)22-15-9-8-14-21(22)23/h2-15H,16-18H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole?
(3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole has a molecular weight of 345.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-methyl-3-(phenylsulfanylmethyl)-2H-indole is sourced from PubChem (CID 134999224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).