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

C31H35F3N4O — CID 129193521

IUPAC1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ncccc4C)CC3)ccc21
InChIInChI=1S/C31H35F3N4O/c1-3-4-14-38-21-28(25-8-10-26(11-9-25)39-31(32,33)34)27-19-24(7-12-30(27)38)20-36-15-17-37(18-16-36)22-29-23(2)6-5-13-35-29/h5-13,19,21H,3-4,14-18,20,22H2,1-2H3
InChIKeyRIFUSWWBQZVQPJ-UHFFFAOYSA-N
MW536.64 g/mol
LogP7.03
Rot. Bonds9

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

1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (PubChem CID 129193521) has the molecular formula C31H35F3N4O and a molecular weight of 536.64 g/mol. Its IUPAC name is 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.

Molecular Properties

Compound Name1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
PubChem CID129193521
Molecular FormulaC31H35F3N4O
Molecular Weight536.64 g/mol
Exact Mass536.28
IUPAC Name1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ncccc4C)CC3)ccc21
InChIInChI=1S/C31H35F3N4O/c1-3-4-14-38-21-28(25-8-10-26(11-9-25)39-31(32,33)34)27-19-24(7-12-30(27)38)20-36-15-17-37(18-16-36)22-29-23(2)6-5-13-35-29/h5-13,19,21H,3-4,14-18,20,22H2,1-2H3
InChIKeyRIFUSWWBQZVQPJ-UHFFFAOYSA-N
XLogP7.03
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The IUPAC name of 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole (CID 129193521) is 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole.
What is the SMILES notation for 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The canonical SMILES for 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ncccc4C)CC3)ccc21.
What is the InChIKey of 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
The InChIKey is RIFUSWWBQZVQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O/c1-3-4-14-38-21-28(25-8-10-26(11-9-25)39-31(32,33)34)27-19-24(7-12-30(27)38)20-36-15-17-37(18-16-36)22-29-23(2)6-5-13-35-29/h5-13,19,21H,3-4,14-18,20,22H2,1-2H3.
What are the key properties of 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole?
1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole has a molecular weight of 536.64 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole is sourced from PubChem (CID 129193521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).