1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole

C37H29ClF3NO2 — CID 134961067

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C37H29ClF3NO2/c1-25-34-22-29(21-26-9-16-33(17-10-26)44-37(39,40)41)11-20-35(34)42(23-27-7-14-31(38)15-8-27)36(25)30-12-18-32(19-13-30)43-24-28-5-3-2-4-6-28/h2-20,22H,21,23-24H2,1H3
InChIKeyTYKSDOZQPNBGPI-UHFFFAOYSA-N
MW612.09 g/mol
LogP10.39
Rot. Bonds9

About 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole

1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole (PubChem CID 134961067) has the molecular formula C37H29ClF3NO2 and a molecular weight of 612.09 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole
PubChem CID134961067
Molecular FormulaC37H29ClF3NO2
Molecular Weight612.09 g/mol
Exact Mass611.18
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C37H29ClF3NO2/c1-25-34-22-29(21-26-9-16-33(17-10-26)44-37(39,40)41)11-20-35(34)42(23-27-7-14-31(38)15-8-27)36(25)30-12-18-32(19-13-30)43-24-28-5-3-2-4-6-28/h2-20,22H,21,23-24H2,1H3
InChIKeyTYKSDOZQPNBGPI-UHFFFAOYSA-N
XLogP10.39
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.09
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole (CID 134961067) is 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole is Cc1c(-c2ccc(OCc3ccccc3)cc2)n(Cc2ccc(Cl)cc2)c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole?
The InChIKey is TYKSDOZQPNBGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClF3NO2/c1-25-34-22-29(21-26-9-16-33(17-10-26)44-37(39,40)41)11-20-35(34)42(23-27-7-14-31(38)15-8-27)36(25)30-12-18-32(19-13-30)43-24-28-5-3-2-4-6-28/h2-20,22H,21,23-24H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole?
1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole has a molecular weight of 612.09 g/mol, XLogP of 10.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-2-(4-phenylmethoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]indole is sourced from PubChem (CID 134961067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).