N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline

C21H18N2S — CID 17221081

IUPACN-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline
SMILESc1ccc(Sc2ccccc2NCc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C21H18N2S/c1-2-8-17(9-3-1)24-21-12-5-4-10-20(21)23-15-16-7-6-11-19-18(16)13-14-22-19/h1-14,22-23H,15H2
InChIKeyLKCUBDDAFIVEQF-UHFFFAOYSA-N
MW330.46 g/mol
LogP5.93
Rot. Bonds5

About N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline

N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline (PubChem CID 17221081) has the molecular formula C21H18N2S and a molecular weight of 330.46 g/mol. Its IUPAC name is N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline.

Molecular Properties

Compound NameN-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline
PubChem CID17221081
Molecular FormulaC21H18N2S
Molecular Weight330.46 g/mol
Exact Mass330.12
IUPAC NameN-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline
SMILESc1ccc(Sc2ccccc2NCc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C21H18N2S/c1-2-8-17(9-3-1)24-21-12-5-4-10-20(21)23-15-16-7-6-11-19-18(16)13-14-22-19/h1-14,22-23H,15H2
InChIKeyLKCUBDDAFIVEQF-UHFFFAOYSA-N
XLogP5.93
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1H-indol-4-ylmethyl)-2-(2-methoxyethyl)aniline
CID 102847657
N-(1H-indol-4-ylmethyl)-2-methylpropan-1-amine
CID 17221020
N-(2-hydroxyphenyl)-2-(1H-indol-4-yl)acetamide
CID 139642119
N-(1H-indol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 63001401
2-(1H-indol-4-ylmethylamino)ethanol
CID 53269747
1-(1H-indol-4-ylmethylamino)-4-methylpentan-2-ol
CID 110928680
2-(1H-indol-3-yl)-N-(1H-indol-4-yl)acetamide
CID 110745009
2,6-dichloro-4-(1H-indol-4-ylmethylamino)phenol
CID 107679377
(2R)-2-N-(1H-indol-4-ylmethyl)propane-1,2-diamine
CID 104868036
2-(1H-indol-3-yl)-N-(1H-indol-4-ylmethyl)ethanamine
CID 17221038
(1R)-N-(1H-indol-4-ylmethyl)-1-(2-methylphenyl)ethanamine
CID 81373106
N-(1H-indol-4-ylmethyl)-4-methylpyrimidin-2-amine
CID 146147973

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline?
The IUPAC name of N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline (CID 17221081) is N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline.
What is the SMILES notation for N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline?
The canonical SMILES for N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline is c1ccc(Sc2ccccc2NCc2cccc3[nH]ccc23)cc1.
What is the InChIKey of N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline?
The InChIKey is LKCUBDDAFIVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2S/c1-2-8-17(9-3-1)24-21-12-5-4-10-20(21)23-15-16-7-6-11-19-18(16)13-14-22-19/h1-14,22-23H,15H2.
What are the key properties of N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline?
N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline has a molecular weight of 330.46 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-ylmethyl)-2-phenylsulfanylaniline is sourced from PubChem (CID 17221081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).