[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate

C23H18F3N3O2S — CID 67175649

IUPAC[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CNc3cccc(C(F)(F)F)c3)cc2c1Sc1ccccc1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)15-5-4-6-16(12-15)28-13-14-9-10-19-18(11-14)20(21(29-19)31-22(27)30)32-17-7-2-1-3-8-17/h1-12,28-29H,13H2,(H2,27,30)
InChIKeyPWSMXIXGUUMSEZ-UHFFFAOYSA-N
MW457.48 g/mol
LogP6.41
Rot. Bonds6

About [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate

[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate (PubChem CID 67175649) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate.

Molecular Properties

Compound Name[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate
PubChem CID67175649
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate
SMILESNC(=O)Oc1[nH]c2ccc(CNc3cccc(C(F)(F)F)c3)cc2c1Sc1ccccc1
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)15-5-4-6-16(12-15)28-13-14-9-10-19-18(11-14)20(21(29-19)31-22(27)30)32-17-7-2-1-3-8-17/h1-12,28-29H,13H2,(H2,27,30)
InChIKeyPWSMXIXGUUMSEZ-UHFFFAOYSA-N
XLogP6.41
TPSA80.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[[4-(3-phenylprop-1-enyl)piperazin-1-yl]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 87296539
[6-[[(2-methoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174571
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
[6-[[(2,4-dimethoxyphenyl)methylamino]methyl]-3-phenylsulfanyl-1H-indol-2-yl] carbamate
CID 67174835
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
N-(1H-indol-6-ylmethyl)-3-(trifluoromethyl)aniline
CID 102909173
6-[[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 11719813
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843
6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
CID 134101628
N-[[3-(phenylmethoxymethyl)phenyl]methyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56546257
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861

Frequently Asked Questions

What is the IUPAC name of [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate?
The IUPAC name of [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate (CID 67175649) is [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate.
What is the SMILES notation for [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate?
The canonical SMILES for [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate is NC(=O)Oc1[nH]c2ccc(CNc3cccc(C(F)(F)F)c3)cc2c1Sc1ccccc1.
What is the InChIKey of [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate?
The InChIKey is PWSMXIXGUUMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c24-23(25,26)15-5-4-6-16(12-15)28-13-14-9-10-19-18(11-14)20(21(29-19)31-22(27)30)32-17-7-2-1-3-8-17/h1-12,28-29H,13H2,(H2,27,30).
What are the key properties of [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate?
[3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate has a molecular weight of 457.48 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-phenylsulfanyl-5-[[3-(trifluoromethyl)anilino]methyl]-1H-indol-2-yl] carbamate is sourced from PubChem (CID 67175649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).