2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline

C21H18N2S — CID 140968076

IUPAC2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline
SMILESCc1cccc(-c2[nH]c3ccccc3c2Sc2ccccc2)c1N
InChIInChI=1S/C21H18N2S/c1-14-8-7-12-17(19(14)22)20-21(24-15-9-3-2-4-10-15)16-11-5-6-13-18(16)23-20/h2-13,23H,22H2,1H3
InChIKeyRTVIGHVBMXPPLC-UHFFFAOYSA-N
MW330.46 g/mol
LogP5.88
Rot. Bonds3

About 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline

2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline (PubChem CID 140968076) has the molecular formula C21H18N2S and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline
PubChem CID140968076
Molecular FormulaC21H18N2S
Molecular Weight330.46 g/mol
Exact Mass330.12
IUPAC Name2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline
SMILESCc1cccc(-c2[nH]c3ccccc3c2Sc2ccccc2)c1N
InChIInChI=1S/C21H18N2S/c1-14-8-7-12-17(19(14)22)20-21(24-15-9-3-2-4-10-15)16-11-5-6-13-18(16)23-20/h2-13,23H,22H2,1H3
InChIKeyRTVIGHVBMXPPLC-UHFFFAOYSA-N
XLogP5.88
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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[2-(2-methylphenyl)-1H-indol-3-yl]methanamine
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6-methyl-2-phenyl-3-phenylsulfanyl-1H-indole
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(3-methyl-2-phenylsulfanylphenyl)methanamine
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N-phenyl-3-phenylsulfanyl-1H-indole-2-carboxamide
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CID 10853588
2-[2-(1H-indol-2-yl)-3-methylphenyl]-1H-indole
CID 68641137
2,3-bis[(4-chlorophenyl)sulfanyl]-1H-indole
CID 10453718
2-methyl-6-(1H-pyrazol-5-yl)aniline
CID 118989265
2-(4-fluoro-1H-benzimidazol-2-yl)-6-methylaniline
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline?
The IUPAC name of 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline (CID 140968076) is 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline.
What is the SMILES notation for 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline?
The canonical SMILES for 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline is Cc1cccc(-c2[nH]c3ccccc3c2Sc2ccccc2)c1N.
What is the InChIKey of 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline?
The InChIKey is RTVIGHVBMXPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S/c1-14-8-7-12-17(19(14)22)20-21(24-15-9-3-2-4-10-15)16-11-5-6-13-18(16)23-20/h2-13,23H,22H2,1H3.
What are the key properties of 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline?
2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline has a molecular weight of 330.46 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-phenylsulfanyl-1H-indol-2-yl)aniline is sourced from PubChem (CID 140968076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).