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

C31H33ClF3N3O — CID 129193553

IUPAC1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(Cc4ccccc4Cl)CC3)cccc21
InChIInChI=1S/C31H33ClF3N3O/c1-2-3-15-38-22-27(23-11-13-26(14-12-23)39-31(33,34)35)30-25(8-6-10-29(30)38)21-37-18-16-36(17-19-37)20-24-7-4-5-9-28(24)32/h4-14,22H,2-3,15-21H2,1H3
InChIKeyPOAKNTHSAOBNJH-UHFFFAOYSA-N
MW556.07 g/mol
LogP7.98
Rot. Bonds9

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

1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193553) has the molecular formula C31H33ClF3N3O and a molecular weight of 556.07 g/mol. Its IUPAC name is 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193553
Molecular FormulaC31H33ClF3N3O
Molecular Weight556.07 g/mol
Exact Mass555.23
IUPAC Name1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(Cc4ccccc4Cl)CC3)cccc21
InChIInChI=1S/C31H33ClF3N3O/c1-2-3-15-38-22-27(23-11-13-26(14-12-23)39-31(33,34)35)30-25(8-6-10-29(30)38)21-37-18-16-36(17-19-37)20-24-7-4-5-9-28(24)32/h4-14,22H,2-3,15-21H2,1H3
InChIKeyPOAKNTHSAOBNJH-UHFFFAOYSA-N
XLogP7.98
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.07
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193553) is 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2c(CN3CCN(Cc4ccccc4Cl)CC3)cccc21.
What is the InChIKey of 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is POAKNTHSAOBNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N3O/c1-2-3-15-38-22-27(23-11-13-26(14-12-23)39-31(33,34)35)30-25(8-6-10-29(30)38)21-37-18-16-36(17-19-37)20-24-7-4-5-9-28(24)32/h4-14,22H,2-3,15-21H2,1H3.
What are the key properties of 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 556.07 g/mol, XLogP of 7.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).