6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one

C25H23N3OS — CID 118606762

IUPAC6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(-c3cccs3)c2)C1
InChIInChI=1S/C25H23N3OS/c1-25(2)14-19-22(20(29)15-25)24(23(28-19)16-8-10-26-11-9-16)27-18-6-3-5-17(13-18)21-7-4-12-30-21/h3-13,27-28H,14-15H2,1-2H3
InChIKeyBKOPTWASNFKBOY-UHFFFAOYSA-N
MW413.55 g/mol
LogP6.70
Rot. Bonds4

About 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one

6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one (PubChem CID 118606762) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one
PubChem CID118606762
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(-c3cccs3)c2)C1
InChIInChI=1S/C25H23N3OS/c1-25(2)14-19-22(20(29)15-25)24(23(28-19)16-8-10-26-11-9-16)27-18-6-3-5-17(13-18)21-7-4-12-30-21/h3-13,27-28H,14-15H2,1-2H3
InChIKeyBKOPTWASNFKBOY-UHFFFAOYSA-N
XLogP6.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one (CID 118606762) is 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(-c3cccs3)c2)C1.
What is the InChIKey of 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one?
The InChIKey is BKOPTWASNFKBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-25(2)14-19-22(20(29)15-25)24(23(28-19)16-8-10-26-11-9-16)27-18-6-3-5-17(13-18)21-7-4-12-30-21/h3-13,27-28H,14-15H2,1-2H3.
What are the key properties of 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one?
6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one has a molecular weight of 413.55 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-pyridin-4-yl-3-(3-thiophen-2-ylanilino)-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).