(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole

C21H23NS — CID 15359818

IUPAC(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESc1ccc(SCC2C[C@H]3C[C@@H](c4ccccc4)CCC3=N2)cc1
InChIInChI=1S/C21H23NS/c1-3-7-16(8-4-1)17-11-12-21-18(13-17)14-19(22-21)15-23-20-9-5-2-6-10-20/h1-10,17-19H,11-15H2/t17-,18+,19?/m0/s1
InChIKeyHDKDBYGUACNZIM-PAMZHZACSA-N
MW321.49 g/mol
LogP5.58
Rot. Bonds4

About (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole

(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole (PubChem CID 15359818) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole.

Molecular Properties

Compound Name(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
PubChem CID15359818
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
SMILESc1ccc(SCC2C[C@H]3C[C@@H](c4ccccc4)CCC3=N2)cc1
InChIInChI=1S/C21H23NS/c1-3-7-16(8-4-1)17-11-12-21-18(13-17)14-19(22-21)15-23-20-9-5-2-6-10-20/h1-10,17-19H,11-15H2/t17-,18+,19?/m0/s1
InChIKeyHDKDBYGUACNZIM-PAMZHZACSA-N
XLogP5.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole with MolForge

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Related Compounds

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CID 143077833
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2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole
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3,10a-Dimethyl-9,9-diphenyl-1,3a-dihydro-[1]benzothiolo[3,2-f]isoindole
CID 132096125
9-[2-(2,7,8,9-tetrahydro-1H-fluoren-9-ylsulfanyl)phenyl]-3,4,5,6,7,8-hexahydro-2H-azonine
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Frequently Asked Questions

What is the IUPAC name of (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The IUPAC name of (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole (CID 15359818) is (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole.
What is the SMILES notation for (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The canonical SMILES for (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole is c1ccc(SCC2C[C@H]3C[C@@H](c4ccccc4)CCC3=N2)cc1.
What is the InChIKey of (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
The InChIKey is HDKDBYGUACNZIM-PAMZHZACSA-N. The full InChI is InChI=1S/C21H23NS/c1-3-7-16(8-4-1)17-11-12-21-18(13-17)14-19(22-21)15-23-20-9-5-2-6-10-20/h1-10,17-19H,11-15H2/t17-,18+,19?/m0/s1.
What are the key properties of (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole?
(3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole has a molecular weight of 321.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S)-5-phenyl-2-(phenylsulfanylmethyl)-3,3a,4,5,6,7-hexahydro-2H-indole is sourced from PubChem (CID 15359818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).