3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one

C47H42FN11O2 — CID 137405464

IUPAC3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one
SMILESCc1cc(N2C(=O)C(C)(C)c3ccc(-c4cn(-c5ccnc(C)c5)cn4)cc32)ccn1.Cn1cnc(N2C(=O)C(C)(C)c3ccc(-c4cn(-c5ccncc5F)cn4)cc32)c1
InChIInChI=1S/C25H23N5O.C22H19FN6O/c1-16-11-19(7-9-26-16)29-14-22(28-15-29)18-5-6-21-23(13-18)30(24(31)25(21,3)4)20-8-10-27-17(2)12-20;1-22(2)15-5-4-14(8-19(15)29(21(22)30)20-11-27(3)12-26-20)17-10-28(13-25-17)18-6-7-24-9-16(18)23/h5-15H,1-4H3;4-13H,1-3H3
InChIKeyIWFDPTLBINXHKR-UHFFFAOYSA-N
MW811.93 g/mol
LogP8.66
Rot. Bonds6

About 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one

3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one (PubChem CID 137405464) has the molecular formula C47H42FN11O2 and a molecular weight of 811.93 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one
PubChem CID137405464
Molecular FormulaC47H42FN11O2
Molecular Weight811.93 g/mol
Exact Mass811.35
IUPAC Name3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one
SMILESCc1cc(N2C(=O)C(C)(C)c3ccc(-c4cn(-c5ccnc(C)c5)cn4)cc32)ccn1.Cn1cnc(N2C(=O)C(C)(C)c3ccc(-c4cn(-c5ccncc5F)cn4)cc32)c1
InChIInChI=1S/C25H23N5O.C22H19FN6O/c1-16-11-19(7-9-26-16)29-14-22(28-15-29)18-5-6-21-23(13-18)30(24(31)25(21,3)4)20-8-10-27-17(2)12-20;1-22(2)15-5-4-14(8-19(15)29(21(22)30)20-11-27(3)12-26-20)17-10-28(13-25-17)18-6-7-24-9-16(18)23/h5-15H,1-4H3;4-13H,1-3H3
InChIKeyIWFDPTLBINXHKR-UHFFFAOYSA-N
XLogP8.66
TPSA132.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.93
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one (CID 137405464) is 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one is Cc1cc(N2C(=O)C(C)(C)c3ccc(-c4cn(-c5ccnc(C)c5)cn4)cc32)ccn1.Cn1cnc(N2C(=O)C(C)(C)c3ccc(-c4cn(-c5ccncc5F)cn4)cc32)c1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one?
The InChIKey is IWFDPTLBINXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O.C22H19FN6O/c1-16-11-19(7-9-26-16)29-14-22(28-15-29)18-5-6-21-23(13-18)30(24(31)25(21,3)4)20-8-10-27-17(2)12-20;1-22(2)15-5-4-14(8-19(15)29(21(22)30)20-11-27(3)12-26-20)17-10-28(13-25-17)18-6-7-24-9-16(18)23/h5-15H,1-4H3;4-13H,1-3H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one?
3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one has a molecular weight of 811.93 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-4-pyridinyl)-6-[1-(2-methyl-4-pyridinyl)imidazol-4-yl]indol-2-one;6-[1-(3-fluoro-4-pyridinyl)imidazol-4-yl]-3,3-dimethyl-1-(1-methylimidazol-4-yl)indol-2-one is sourced from PubChem (CID 137405464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).