3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one

C55H57FN6O — CID 157074163

IUPAC3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one
SMILESCC1(C)c2ccccc2NC1c1c[nH]c2c1C(=O)CCC2.CC1(C)c2ccccc2NC1c1c[nH]c2ccc(F)cc12.Cc1cccc2c(C3Nc4ccccc4C3(C)C)c[nH]c12
InChIInChI=1S/C19H20N2.C18H17FN2.C18H20N2O/c1-12-7-6-8-13-14(11-20-17(12)13)18-19(2,3)15-9-4-5-10-16(15)21-18;1-18(2)14-5-3-4-6-16(14)21-17(18)13-10-20-15-8-7-11(19)9-12(13)15;1-18(2)12-6-3-4-7-13(12)20-17(18)11-10-19-14-8-5-9-15(21)16(11)14/h4-11,18,20-21H,1-3H3;3-10,17,20-21H,1-2H3;3-4,6-7,10,17,19-20H,5,8-9H2,1-2H3
InChIKeyACTUVIYBHHRJSU-UHFFFAOYSA-N
MW837.10 g/mol
LogP13.65
Rot. Bonds3

About 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one

3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one (PubChem CID 157074163) has the molecular formula C55H57FN6O and a molecular weight of 837.10 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one
PubChem CID157074163
Molecular FormulaC55H57FN6O
Molecular Weight837.10 g/mol
Exact Mass836.46
IUPAC Name3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one
SMILESCC1(C)c2ccccc2NC1c1c[nH]c2c1C(=O)CCC2.CC1(C)c2ccccc2NC1c1c[nH]c2ccc(F)cc12.Cc1cccc2c(C3Nc4ccccc4C3(C)C)c[nH]c12
InChIInChI=1S/C19H20N2.C18H17FN2.C18H20N2O/c1-12-7-6-8-13-14(11-20-17(12)13)18-19(2,3)15-9-4-5-10-16(15)21-18;1-18(2)14-5-3-4-6-16(14)21-17(18)13-10-20-15-8-7-11(19)9-12(13)15;1-18(2)12-6-3-4-7-13(12)20-17(18)11-10-19-14-8-5-9-15(21)16(11)14/h4-11,18,20-21H,1-3H3;3-10,17,20-21H,1-2H3;3-4,6-7,10,17,19-20H,5,8-9H2,1-2H3
InChIKeyACTUVIYBHHRJSU-UHFFFAOYSA-N
XLogP13.65
TPSA100.53 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.10
LogP ≤ 513.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one with MolForge

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Related Compounds

(3-benzylpyrrolidin-3-yl)(7-fluoro-1H-indol-5-yl)methanone
CID 49866191
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
2,2-Bis(3'-indolyl)indoxyl
CID 10021609
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-[2-(1H-indol-2-yl)ethyl]-1H-indole-7-carboxamide
CID 71597100
Pseudellone C
CID 122367407
Metagenetriindole A
CID 54769278
3-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-9-methyl-2,3-dihydro-1H-carbazol-4-one
CID 44374091
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-7-carboxamide
CID 507849
2,5-bis(methylamino)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
CID 44272091
1-(4-Fluorophenyl)-2,2-di(1h-indol-3-yl)ethan-1-one
CID 138403050
Tetra(indol-3-yl)ethanone
CID 139591209
2-(6-Fluoro-1h-indol-3-yl)-2-phenylindolin-3-one
CID 146171487

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one (CID 157074163) is 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one is CC1(C)c2ccccc2NC1c1c[nH]c2c1C(=O)CCC2.CC1(C)c2ccccc2NC1c1c[nH]c2ccc(F)cc12.Cc1cccc2c(C3Nc4ccccc4C3(C)C)c[nH]c12.
What is the InChIKey of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is ACTUVIYBHHRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2.C18H17FN2.C18H20N2O/c1-12-7-6-8-13-14(11-20-17(12)13)18-19(2,3)15-9-4-5-10-16(15)21-18;1-18(2)14-5-3-4-6-16(14)21-17(18)13-10-20-15-8-7-11(19)9-12(13)15;1-18(2)12-6-3-4-7-13(12)20-17(18)11-10-19-14-8-5-9-15(21)16(11)14/h4-11,18,20-21H,1-3H3;3-10,17,20-21H,1-2H3;3-4,6-7,10,17,19-20H,5,8-9H2,1-2H3.
What are the key properties of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one?
3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 837.10 g/mol, XLogP of 13.65, 3 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-methyl-1H-indole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 157074163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).