(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole

C24H26F4N2 — CID 170959892

IUPAC(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole
SMILESC=CC1=Cc2[nH]c3c(c2CC1)C[C@@H](C)N(CC(C)(F)F)C3c1c(F)cc(C)cc1F
InChIInChI=1S/C24H26F4N2/c1-5-15-6-7-16-17-10-14(3)30(12-24(4,27)28)23(22(17)29-20(16)11-15)21-18(25)8-13(2)9-19(21)26/h5,8-9,11,14,23,29H,1,6-7,10,12H2,2-4H3/t14-,23?/m1/s1
InChIKeyFKXARTVCCIPMOP-PDNQZYNLSA-N
MW418.48 g/mol
LogP6.11
Rot. Bonds4

About (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole

(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole (PubChem CID 170959892) has the molecular formula C24H26F4N2 and a molecular weight of 418.48 g/mol. Its IUPAC name is (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole
PubChem CID170959892
Molecular FormulaC24H26F4N2
Molecular Weight418.48 g/mol
Exact Mass418.20
IUPAC Name(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole
SMILESC=CC1=Cc2[nH]c3c(c2CC1)C[C@@H](C)N(CC(C)(F)F)C3c1c(F)cc(C)cc1F
InChIInChI=1S/C24H26F4N2/c1-5-15-6-7-16-17-10-14(3)30(12-24(4,27)28)23(22(17)29-20(16)11-15)21-18(25)8-13(2)9-19(21)26/h5,8-9,11,14,23,29H,1,6-7,10,12H2,2-4H3/t14-,23?/m1/s1
InChIKeyFKXARTVCCIPMOP-PDNQZYNLSA-N
XLogP6.11
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.48
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole?
The IUPAC name of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole (CID 170959892) is (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole.
What is the SMILES notation for (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole?
The canonical SMILES for (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole is C=CC1=Cc2[nH]c3c(c2CC1)C[C@@H](C)N(CC(C)(F)F)C3c1c(F)cc(C)cc1F.
What is the InChIKey of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole?
The InChIKey is FKXARTVCCIPMOP-PDNQZYNLSA-N. The full InChI is InChI=1S/C24H26F4N2/c1-5-15-6-7-16-17-10-14(3)30(12-24(4,27)28)23(22(17)29-20(16)11-15)21-18(25)8-13(2)9-19(21)26/h5,8-9,11,14,23,29H,1,6-7,10,12H2,2-4H3/t14-,23?/m1/s1.
What are the key properties of (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole?
(3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole has a molecular weight of 418.48 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,6-difluoro-4-methylphenyl)-2-(2,2-difluoropropyl)-7-ethenyl-3-methyl-1,3,4,5,6,9-hexahydropyrido[3,4-b]indole is sourced from PubChem (CID 170959892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).