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

C27H31FN2O2 — CID 11293447

IUPAC2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(F)cc43)C(C)(C)C)cc12
InChIInChI=1S/C27H31FN2O2/c1-17-10-18(15-29)11-23-21(17)13-20(30-23)14-27(31,25(2,3)4)16-26(5)8-9-32-24-7-6-19(28)12-22(24)26/h6-7,10-13,30-31H,8-9,14,16H2,1-5H3
InChIKeyMLGHWKIDABXASE-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.94
Rot. Bonds4

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

2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile (PubChem CID 11293447) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile
PubChem CID11293447
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile
SMILESCc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(F)cc43)C(C)(C)C)cc12
InChIInChI=1S/C27H31FN2O2/c1-17-10-18(15-29)11-23-21(17)13-20(30-23)14-27(31,25(2,3)4)16-26(5)8-9-32-24-7-6-19(28)12-22(24)26/h6-7,10-13,30-31H,8-9,14,16H2,1-5H3
InChIKeyMLGHWKIDABXASE-UHFFFAOYSA-N
XLogP5.94
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile?
The IUPAC name of 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile (CID 11293447) is 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile.
What is the SMILES notation for 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile?
The canonical SMILES for 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile is Cc1cc(C#N)cc2[nH]c(CC(O)(CC3(C)CCOc4ccc(F)cc43)C(C)(C)C)cc12.
What is the InChIKey of 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile?
The InChIKey is MLGHWKIDABXASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-17-10-18(15-29)11-23-21(17)13-20(30-23)14-27(31,25(2,3)4)16-26(5)8-9-32-24-7-6-19(28)12-22(24)26/h6-7,10-13,30-31H,8-9,14,16H2,1-5H3.
What are the key properties of 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile?
2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile has a molecular weight of 434.56 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-2-hydroxy-3,3-dimethylbutyl]-4-methyl-1H-indole-6-carbonitrile is sourced from PubChem (CID 11293447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).