3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

C41H40ClN7O2 — CID 118607222

IUPAC3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cl)c2)C1.CC1(C)CC(=O)c2c([nH]c(-c3ccncn3)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20ClN3O.C20H20N4O/c1-21(2)11-16-18(17(26)12-21)20(24-15-5-3-4-14(22)10-15)19(25-16)13-6-8-23-9-7-13;1-20(2)10-15-17(16(25)11-20)19(23-13-6-4-3-5-7-13)18(24-15)14-8-9-21-12-22-14/h3-10,24-25H,11-12H2,1-2H3;3-9,12,23-24H,10-11H2,1-2H3
InChIKeyNUNFUWQQVVXPQU-UHFFFAOYSA-N
MW698.27 g/mol
LogP10.00
Rot. Bonds6

About 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one

3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118607222) has the molecular formula C41H40ClN7O2 and a molecular weight of 698.27 g/mol. Its IUPAC name is 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118607222
Molecular FormulaC41H40ClN7O2
Molecular Weight698.27 g/mol
Exact Mass697.29
IUPAC Name3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cl)c2)C1.CC1(C)CC(=O)c2c([nH]c(-c3ccncn3)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20ClN3O.C20H20N4O/c1-21(2)11-16-18(17(26)12-21)20(24-15-5-3-4-14(22)10-15)19(25-16)13-6-8-23-9-7-13;1-20(2)10-15-17(16(25)11-20)19(23-13-6-4-3-5-7-13)18(24-15)14-8-9-21-12-22-14/h3-10,24-25H,11-12H2,1-2H3;3-9,12,23-24H,10-11H2,1-2H3
InChIKeyNUNFUWQQVVXPQU-UHFFFAOYSA-N
XLogP10.00
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.27
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118607222) is 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2cccc(Cl)c2)C1.CC1(C)CC(=O)c2c([nH]c(-c3ccncn3)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is NUNFUWQQVVXPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O.C20H20N4O/c1-21(2)11-16-18(17(26)12-21)20(24-15-5-3-4-14(22)10-15)19(25-16)13-6-8-23-9-7-13;1-20(2)10-15-17(16(25)11-20)19(23-13-6-4-3-5-7-13)18(24-15)14-8-9-21-12-22-14/h3-10,24-25H,11-12H2,1-2H3;3-9,12,23-24H,10-11H2,1-2H3.
What are the key properties of 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 698.27 g/mol, XLogP of 10.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-6,6-dimethyl-2-pyrimidin-4-yl-5,7-dihydro-1H-indol-4-one;3-(3-chloroanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118607222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).