2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole

C27H28F3N5 — CID 164553847

IUPAC2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole
SMILESCc1cc(-c2[nH]c3cc(-c4ccc(N5CCN(CC(F)(F)F)CC5)nc4)ccc3c2C)cc(C)n1
InChIInChI=1S/C27H28F3N5/c1-17-12-22(13-18(2)32-17)26-19(3)23-6-4-20(14-24(23)33-26)21-5-7-25(31-15-21)35-10-8-34(9-11-35)16-27(28,29)30/h4-7,12-15,33H,8-11,16H2,1-3H3
InChIKeyGDUJGTHVLIDZAZ-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.90
Rot. Bonds4

About 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole

2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole (PubChem CID 164553847) has the molecular formula C27H28F3N5 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole
PubChem CID164553847
Molecular FormulaC27H28F3N5
Molecular Weight479.55 g/mol
Exact Mass479.23
IUPAC Name2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole
SMILESCc1cc(-c2[nH]c3cc(-c4ccc(N5CCN(CC(F)(F)F)CC5)nc4)ccc3c2C)cc(C)n1
InChIInChI=1S/C27H28F3N5/c1-17-12-22(13-18(2)32-17)26-19(3)23-6-4-20(14-24(23)33-26)21-5-7-25(31-15-21)35-10-8-34(9-11-35)16-27(28,29)30/h4-7,12-15,33H,8-11,16H2,1-3H3
InChIKeyGDUJGTHVLIDZAZ-UHFFFAOYSA-N
XLogP5.90
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole?
The IUPAC name of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole (CID 164553847) is 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole.
What is the SMILES notation for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole?
The canonical SMILES for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole is Cc1cc(-c2[nH]c3cc(-c4ccc(N5CCN(CC(F)(F)F)CC5)nc4)ccc3c2C)cc(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole?
The InChIKey is GDUJGTHVLIDZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5/c1-17-12-22(13-18(2)32-17)26-19(3)23-6-4-20(14-24(23)33-26)21-5-7-25(31-15-21)35-10-8-34(9-11-35)16-27(28,29)30/h4-7,12-15,33H,8-11,16H2,1-3H3.
What are the key properties of 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole?
2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole has a molecular weight of 479.55 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-pyridinyl)-3-methyl-6-[6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]-1H-indole is sourced from PubChem (CID 164553847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).