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

C36H31F3N4 — CID 90013915

IUPAC4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6C(F)(F)F)c5c4c3)cc2)CC1
InChIInChI=1S/C36H31F3N4/c1-42-17-19-43(20-18-42)28-11-8-26(9-12-28)27-10-14-33-31(23-27)34-30(15-16-40-35(34)41-33)29-13-7-25(22-32(29)36(37,38)39)21-24-5-3-2-4-6-24/h2-16,22-23H,17-21H2,1H3,(H,40,41)
InChIKeyHBBWVWJOSBMUPU-UHFFFAOYSA-N
MW576.67 g/mol
LogP8.41
Rot. Bonds5

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

4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (PubChem CID 90013915) has the molecular formula C36H31F3N4 and a molecular weight of 576.67 g/mol. Its IUPAC name is 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
PubChem CID90013915
Molecular FormulaC36H31F3N4
Molecular Weight576.67 g/mol
Exact Mass576.25
IUPAC Name4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole
SMILESCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6C(F)(F)F)c5c4c3)cc2)CC1
InChIInChI=1S/C36H31F3N4/c1-42-17-19-43(20-18-42)28-11-8-26(9-12-28)27-10-14-33-31(23-27)34-30(15-16-40-35(34)41-33)29-13-7-25(22-32(29)36(37,38)39)21-24-5-3-2-4-6-24/h2-16,22-23H,17-21H2,1H3,(H,40,41)
InChIKeyHBBWVWJOSBMUPU-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

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

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Related Compounds

Pazelliptine
CID 68853
5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
1,3-Propanediamine, N'-(6,11-dimethyl-5H-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-N,N-dimethyl-
CID 3056049
1,3-Propanediamine, N-ethyl-N'-(6-methyl-5H-pyrido(3',4':4,5)pyrrolo(2,3-g)isoquinolin-10-yl)-, hemihydrate
CID 3068864
5-Fluoro-2-((4-(2-pyridinyl)-1-piperazinyl)methyl)-1H-indole
CID 9796720
6-(4-{[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 11431759
7-(4-{[4-(6-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11670972
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901
Urmc-099
CID 54764565

Frequently Asked Questions

What is the IUPAC name of 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The IUPAC name of 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole (CID 90013915) is 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The canonical SMILES for 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6C(F)(F)F)c5c4c3)cc2)CC1.
What is the InChIKey of 4-[4-benzyl-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
The InChIKey is HBBWVWJOSBMUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N4/c1-42-17-19-43(20-18-42)28-11-8-26(9-12-28)27-10-14-33-31(23-27)34-30(15-16-40-35(34)41-33)29-13-7-25(22-32(29)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-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole?
4-[4-benzyl-2-(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-2-(trifluoromethyl)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenyl]-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 90013915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).