1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole

C21H15ClF3NOS — CID 174701332

IUPAC1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole
SMILESCc1c(-c2cccs2)c2cc(OC(F)(F)F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3NOS/c1-13-20(19-3-2-10-28-19)17-11-16(27-21(23,24)25)8-9-18(17)26(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3
InChIKeySRSGXNGRBCEWNX-UHFFFAOYSA-N
MW421.87 g/mol
LogP7.28
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole

1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole (PubChem CID 174701332) has the molecular formula C21H15ClF3NOS and a molecular weight of 421.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole
PubChem CID174701332
Molecular FormulaC21H15ClF3NOS
Molecular Weight421.87 g/mol
Exact Mass421.05
IUPAC Name1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole
SMILESCc1c(-c2cccs2)c2cc(OC(F)(F)F)ccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3NOS/c1-13-20(19-3-2-10-28-19)17-11-16(27-21(23,24)25)8-9-18(17)26(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3
InChIKeySRSGXNGRBCEWNX-UHFFFAOYSA-N
XLogP7.28
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.87
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole (CID 174701332) is 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole is Cc1c(-c2cccs2)c2cc(OC(F)(F)F)ccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole?
The InChIKey is SRSGXNGRBCEWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NOS/c1-13-20(19-3-2-10-28-19)17-11-16(27-21(23,24)25)8-9-18(17)26(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole?
1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole has a molecular weight of 421.87 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2-methyl-3-thiophen-2-yl-5-(trifluoromethoxy)indole is sourced from PubChem (CID 174701332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).