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

C22H22ClN3O — CID 118606769

IUPAC3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCc1c(Cl)cccc1Nc1c(-c2ccncc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22ClN3O/c1-13-15(23)5-4-6-16(13)25-21-19-17(11-22(2,3)12-18(19)27)26-20(21)14-7-9-24-10-8-14/h4-10,25-26H,11-12H2,1-3H3
InChIKeyFZFOMIISEJWVEU-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.94
Rot. Bonds3

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

3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (PubChem CID 118606769) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.

Molecular Properties

Compound Name3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
PubChem CID118606769
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one
SMILESCc1c(Cl)cccc1Nc1c(-c2ccncc2)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22ClN3O/c1-13-15(23)5-4-6-16(13)25-21-19-17(11-22(2,3)12-18(19)27)26-20(21)14-7-9-24-10-8-14/h4-10,25-26H,11-12H2,1-3H3
InChIKeyFZFOMIISEJWVEU-UHFFFAOYSA-N
XLogP5.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The IUPAC name of 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one (CID 118606769) is 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one.
What is the SMILES notation for 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The canonical SMILES for 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is Cc1c(Cl)cccc1Nc1c(-c2ccncc2)[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
The InChIKey is FZFOMIISEJWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-13-15(23)5-4-6-16(13)25-21-19-17(11-22(2,3)12-18(19)27)26-20(21)14-7-9-24-10-8-14/h4-10,25-26H,11-12H2,1-3H3.
What are the key properties of 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one?
3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one has a molecular weight of 379.89 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylanilino)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydro-1H-indol-4-one is sourced from PubChem (CID 118606769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).