1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

C31H32Cl2F3N3O — CID 129193547

IUPAC1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4Cl)CC3)ccc21
InChIInChI=1S/C31H32Cl2F3N3O/c1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(32)30(24)33/h4-12,18,21H,2-3,13-17,19-20H2,1H3
InChIKeyJWCVBMWOEFMCTR-UHFFFAOYSA-N
MW590.52 g/mol
LogP8.63
Rot. Bonds9

About 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole

1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193547) has the molecular formula C31H32Cl2F3N3O and a molecular weight of 590.52 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193547
Molecular FormulaC31H32Cl2F3N3O
Molecular Weight590.52 g/mol
Exact Mass589.19
IUPAC Name1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4Cl)CC3)ccc21
InChIInChI=1S/C31H32Cl2F3N3O/c1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(32)30(24)33/h4-12,18,21H,2-3,13-17,19-20H2,1H3
InChIKeyJWCVBMWOEFMCTR-UHFFFAOYSA-N
XLogP8.63
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193547) is 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cccc(Cl)c4Cl)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is JWCVBMWOEFMCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F3N3O/c1-2-3-13-39-21-27(23-8-10-25(11-9-23)40-31(34,35)36)26-18-22(7-12-29(26)39)19-37-14-16-38(17-15-37)20-24-5-4-6-28(32)30(24)33/h4-12,18,21H,2-3,13-17,19-20H2,1H3.
What are the key properties of 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 590.52 g/mol, XLogP of 8.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).