1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one

C26H27FN4O3S — CID 59259298

IUPAC1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4c(cnn4C(=O)C(C)(C)C)c3)c3ccc(F)cc23)CC1
InChIInChI=1S/C26H27FN4O3S/c1-26(2,3)25(32)31-23-8-6-20(13-18(23)15-28-31)35(33,34)30-16-22(17-9-11-29(4)12-10-17)21-14-19(27)5-7-24(21)30/h5-9,13-16H,10-12H2,1-4H3
InChIKeyFUANFQHSVQZZMN-UHFFFAOYSA-N
MW494.59 g/mol
LogP4.77
Rot. Bonds3

About 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one

1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 59259298) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID59259298
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one
SMILESCN1CC=C(c2cn(S(=O)(=O)c3ccc4c(cnn4C(=O)C(C)(C)C)c3)c3ccc(F)cc23)CC1
InChIInChI=1S/C26H27FN4O3S/c1-26(2,3)25(32)31-23-8-6-20(13-18(23)15-28-31)35(33,34)30-16-22(17-9-11-29(4)12-10-17)21-14-19(27)5-7-24(21)30/h5-9,13-16H,10-12H2,1-4H3
InChIKeyFUANFQHSVQZZMN-UHFFFAOYSA-N
XLogP4.77
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one (CID 59259298) is 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one is CN1CC=C(c2cn(S(=O)(=O)c3ccc4c(cnn4C(=O)C(C)(C)C)c3)c3ccc(F)cc23)CC1.
What is the InChIKey of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FUANFQHSVQZZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-26(2,3)25(32)31-23-8-6-20(13-18(23)15-28-31)35(33,34)30-16-22(17-9-11-29(4)12-10-17)21-14-19(27)5-7-24(21)30/h5-9,13-16H,10-12H2,1-4H3.
What are the key properties of 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 494.59 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonylindazol-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59259298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).