3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one

C36H33FN4O — CID 123820362

IUPAC3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one
SMILESCC1(C)C(c2c[nH]c3c2C(=O)CCC3)=Nc2ccc(-c3cc(F)cc4c(C5Nc6ccccc6C5(C)C)c[nH]c34)cc21
InChIInChI=1S/C36H33FN4O/c1-35(2)25-8-5-6-9-27(25)40-33(35)23-17-39-32-21(15-20(37)16-22(23)32)19-12-13-28-26(14-19)36(3,4)34(41-28)24-18-38-29-10-7-11-30(42)31(24)29/h5-6,8-9,12-18,33,38-40H,7,10-11H2,1-4H3
InChIKeyGYBSFQYTFLGHOT-UHFFFAOYSA-N
MW556.69 g/mol
LogP8.68
Rot. Bonds3

About 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one

3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one (PubChem CID 123820362) has the molecular formula C36H33FN4O and a molecular weight of 556.69 g/mol. Its IUPAC name is 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one.

Molecular Properties

Compound Name3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one
PubChem CID123820362
Molecular FormulaC36H33FN4O
Molecular Weight556.69 g/mol
Exact Mass556.26
IUPAC Name3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one
SMILESCC1(C)C(c2c[nH]c3c2C(=O)CCC3)=Nc2ccc(-c3cc(F)cc4c(C5Nc6ccccc6C5(C)C)c[nH]c34)cc21
InChIInChI=1S/C36H33FN4O/c1-35(2)25-8-5-6-9-27(25)40-33(35)23-17-39-32-21(15-20(37)16-22(23)32)19-12-13-28-26(14-19)36(3,4)34(41-28)24-18-38-29-10-7-11-30(42)31(24)29/h5-6,8-9,12-18,33,38-40H,7,10-11H2,1-4H3
InChIKeyGYBSFQYTFLGHOT-UHFFFAOYSA-N
XLogP8.68
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 58.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one?
The IUPAC name of 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one (CID 123820362) is 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one.
What is the SMILES notation for 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one?
The canonical SMILES for 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one is CC1(C)C(c2c[nH]c3c2C(=O)CCC3)=Nc2ccc(-c3cc(F)cc4c(C5Nc6ccccc6C5(C)C)c[nH]c34)cc21.
What is the InChIKey of 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one?
The InChIKey is GYBSFQYTFLGHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O/c1-35(2)25-8-5-6-9-27(25)40-33(35)23-17-39-32-21(15-20(37)16-22(23)32)19-12-13-28-26(14-19)36(3,4)34(41-28)24-18-38-29-10-7-11-30(42)31(24)29/h5-6,8-9,12-18,33,38-40H,7,10-11H2,1-4H3.
What are the key properties of 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one?
3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one has a molecular weight of 556.69 g/mol, XLogP of 8.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-5-fluoro-1H-indol-7-yl]-3,3-dimethylindol-2-yl]-1,5,6,7-tetrahydroindol-4-one is sourced from PubChem (CID 123820362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).