4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile

C25H25F3N2O4S — CID 11752505

IUPAC4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(S(C)(=O)=O)cc43)C(F)(F)F)cc12
InChIInChI=1S/C25H25F3N2O4S/c1-15-8-16(13-29)9-21-19(15)10-17(30-21)12-24(31,25(26,27)28)14-23(2)6-7-34-22-5-4-18(11-20(22)23)35(3,32)33/h4-5,8-11,30-31H,6-7,12,14H2,1-3H3
InChIKeyVQTQWARCROPYLP-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.72
Rot. Bonds5

About 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile

4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile (PubChem CID 11752505) has the molecular formula C25H25F3N2O4S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile
PubChem CID11752505
Molecular FormulaC25H25F3N2O4S
Molecular Weight506.55 g/mol
Exact Mass506.15
IUPAC Name4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(S(C)(=O)=O)cc43)C(F)(F)F)cc12
InChIInChI=1S/C25H25F3N2O4S/c1-15-8-16(13-29)9-21-19(15)10-17(30-21)12-24(31,25(26,27)28)14-23(2)6-7-34-22-5-4-18(11-20(22)23)35(3,32)33/h4-5,8-11,30-31H,6-7,12,14H2,1-3H3
InChIKeyVQTQWARCROPYLP-UHFFFAOYSA-N
XLogP4.72
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile?
The IUPAC name of 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile (CID 11752505) is 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile?
The canonical SMILES for 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile is Cc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(S(C)(=O)=O)cc43)C(F)(F)F)cc12.
What is the InChIKey of 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile?
The InChIKey is VQTQWARCROPYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4S/c1-15-8-16(13-29)9-21-19(15)10-17(30-21)12-24(31,25(26,27)28)14-23(2)6-7-34-22-5-4-18(11-20(22)23)35(3,32)33/h4-5,8-11,30-31H,6-7,12,14H2,1-3H3.
What are the key properties of 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile?
4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile has a molecular weight of 506.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3,3,3-trifluoro-2-hydroxy-2-[(4-methyl-6-methylsulfonyl-2,3-dihydrochromen-4-yl)methyl]propyl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 11752505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).