4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

C36H31F3N4 — CID 90013546

IUPAC4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)c(C(F)(F)F)c6)c5c4c3)cc2)CC1
InChIInChI=1S/C36H31F3N4/c1-42-17-19-43(20-18-42)29-12-9-25(10-13-29)26-11-14-33-31(22-26)34-30(15-16-40-35(34)41-33)27-7-8-28(32(23-27)36(37,38)39)21-24-5-3-2-4-6-24/h2-16,22-23H,17-21H2,1H3,(H,40,41)
InChIKeyWQXNGIWVUFJDFZ-UHFFFAOYSA-N
MW576.67 g/mol
LogP8.41
Rot. Bonds5

About 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole

4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (PubChem CID 90013546) has the molecular formula C36H31F3N4 and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
PubChem CID90013546
Molecular FormulaC36H31F3N4
Molecular Weight576.67 g/mol
Exact Mass576.25
IUPAC Name4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)c(C(F)(F)F)c6)c5c4c3)cc2)CC1
InChIInChI=1S/C36H31F3N4/c1-42-17-19-43(20-18-42)29-12-9-25(10-13-29)26-11-14-33-31(22-26)34-30(15-16-40-35(34)41-33)27-7-8-28(32(23-27)36(37,38)39)21-24-5-3-2-4-6-24/h2-16,22-23H,17-21H2,1H3,(H,40,41)
InChIKeyWQXNGIWVUFJDFZ-UHFFFAOYSA-N
XLogP8.41
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (CID 90013546) is 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)c(C(F)(F)F)c6)c5c4c3)cc2)CC1.
What is the InChIKey of 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is WQXNGIWVUFJDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4/c1-42-17-19-43(20-18-42)29-12-9-25(10-13-29)26-11-14-33-31(22-26)34-30(15-16-40-35(34)41-33)27-7-8-28(32(23-27)36(37,38)39)21-24-5-3-2-4-6-24/h2-16,22-23H,17-21H2,1H3,(H,40,41).
What are the key properties of 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole has a molecular weight of 576.67 g/mol, XLogP of 8.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-benzyl-3-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 90013546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).