2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole

C27H20F6N2 — CID 158407321

IUPAC2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole
SMILESCC1=Nc2cc3c(cc2C1)CC(c1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)=N3
InChIInChI=1S/C27H20F6N2/c1-15-3-7-20(8-4-15)25(26(28,29)30,27(31,32)33)21-9-5-17(6-10-21)22-13-19-12-18-11-16(2)34-23(18)14-24(19)35-22/h3-10,12,14H,11,13H2,1-2H3
InChIKeyQSFCYENTBKPNMJ-UHFFFAOYSA-N
MW486.46 g/mol
LogP7.73
Rot. Bonds3

About 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole

2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole (PubChem CID 158407321) has the molecular formula C27H20F6N2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole.

Molecular Properties

Compound Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole
PubChem CID158407321
Molecular FormulaC27H20F6N2
Molecular Weight486.46 g/mol
Exact Mass486.15
IUPAC Name2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole
SMILESCC1=Nc2cc3c(cc2C1)CC(c1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)=N3
InChIInChI=1S/C27H20F6N2/c1-15-3-7-20(8-4-15)25(26(28,29)30,27(31,32)33)21-9-5-17(6-10-21)22-13-19-12-18-11-16(2)34-23(18)14-24(19)35-22/h3-10,12,14H,11,13H2,1-2H3
InChIKeyQSFCYENTBKPNMJ-UHFFFAOYSA-N
XLogP7.73
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole?
The IUPAC name of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole (CID 158407321) is 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole.
What is the SMILES notation for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole?
The canonical SMILES for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole is CC1=Nc2cc3c(cc2C1)CC(c1ccc(C(c2ccc(C)cc2)(C(F)(F)F)C(F)(F)F)cc1)=N3.
What is the InChIKey of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole?
The InChIKey is QSFCYENTBKPNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2/c1-15-3-7-20(8-4-15)25(26(28,29)30,27(31,32)33)21-9-5-17(6-10-21)22-13-19-12-18-11-16(2)34-23(18)14-24(19)35-22/h3-10,12,14H,11,13H2,1-2H3.
What are the key properties of 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole?
2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole has a molecular weight of 486.46 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-6-methyl-3,5-dihydropyrrolo[3,2-f]indole is sourced from PubChem (CID 158407321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).