4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile

C24H22F4N2O2 — CID 11201679

IUPAC4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(F)cc43)C(F)(F)F)cc12
InChIInChI=1S/C24H22F4N2O2/c1-14-7-15(12-29)8-20-18(14)10-17(30-20)11-23(31,24(26,27)28)13-22(2)5-6-32-21-4-3-16(25)9-19(21)22/h3-4,7-10,30-31H,5-6,11,13H2,1-2H3
InChIKeyRONIOSBPYABRAL-UHFFFAOYSA-N
MW446.44 g/mol
LogP5.45
Rot. Bonds4

About 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile

4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile (PubChem CID 11201679) has the molecular formula C24H22F4N2O2 and a molecular weight of 446.44 g/mol. Its IUPAC name is 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile
PubChem CID11201679
Molecular FormulaC24H22F4N2O2
Molecular Weight446.44 g/mol
Exact Mass446.16
IUPAC Name4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(F)cc43)C(F)(F)F)cc12
InChIInChI=1S/C24H22F4N2O2/c1-14-7-15(12-29)8-20-18(14)10-17(30-20)11-23(31,24(26,27)28)13-22(2)5-6-32-21-4-3-16(25)9-19(21)22/h3-4,7-10,30-31H,5-6,11,13H2,1-2H3
InChIKeyRONIOSBPYABRAL-UHFFFAOYSA-N
XLogP5.45
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.44
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile?
The IUPAC name of 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile (CID 11201679) is 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile is Cc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(F)cc43)C(F)(F)F)cc12.
What is the InChIKey of 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile?
The InChIKey is RONIOSBPYABRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N2O2/c1-14-7-15(12-29)8-20-18(14)10-17(30-20)11-23(31,24(26,27)28)13-22(2)5-6-32-21-4-3-16(25)9-19(21)22/h3-4,7-10,30-31H,5-6,11,13H2,1-2H3.
What are the key properties of 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile?
4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile has a molecular weight of 446.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3,3,3-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxypropyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 11201679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).