3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

C53H55Cl2N5O5 — CID 158932028

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1c(C(=O)O)c2ccccc2n1C(C)c1ccc(Cl)cc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3ccc(Cl)cc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C27H27ClN2O2.C18H16ClNO2.C8H12N2O/c1-16-15-17(2)29-27(32)22(16)13-14-25(31)26-19(4)30(24-8-6-5-7-23(24)26)18(3)20-9-11-21(28)12-10-20;1-11(13-7-9-14(19)10-8-13)20-12(2)17(18(21)22)15-5-3-4-6-16(15)20;1-5-3-6(2)10-8(11)7(5)4-9/h5-12,15,18H,13-14H2,1-4H3,(H,29,32);3-11H,1-2H3,(H,21,22);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyJJEKTPCBQMXKLR-UHFFFAOYSA-N
MW912.96 g/mol
LogP11.69
Rot. Bonds10

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 158932028) has the molecular formula C53H55Cl2N5O5 and a molecular weight of 912.96 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID158932028
Molecular FormulaC53H55Cl2N5O5
Molecular Weight912.96 g/mol
Exact Mass911.36
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1c(C(=O)O)c2ccccc2n1C(C)c1ccc(Cl)cc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3ccc(Cl)cc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C27H27ClN2O2.C18H16ClNO2.C8H12N2O/c1-16-15-17(2)29-27(32)22(16)13-14-25(31)26-19(4)30(24-8-6-5-7-23(24)26)18(3)20-9-11-21(28)12-10-20;1-11(13-7-9-14(19)10-8-13)20-12(2)17(18(21)22)15-5-3-4-6-16(15)20;1-5-3-6(2)10-8(11)7(5)4-9/h5-12,15,18H,13-14H2,1-4H3,(H,29,32);3-11H,1-2H3,(H,21,22);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyJJEKTPCBQMXKLR-UHFFFAOYSA-N
XLogP11.69
TPSA155.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.96
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one (CID 158932028) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1c(C(=O)O)c2ccccc2n1C(C)c1ccc(Cl)cc1.Cc1cc(C)c(CCC(=O)c2c(C)n(C(C)c3ccc(Cl)cc3)c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is JJEKTPCBQMXKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2.C18H16ClNO2.C8H12N2O/c1-16-15-17(2)29-27(32)22(16)13-14-25(31)26-19(4)30(24-8-6-5-7-23(24)26)18(3)20-9-11-21(28)12-10-20;1-11(13-7-9-14(19)10-8-13)20-12(2)17(18(21)22)15-5-3-4-6-16(15)20;1-5-3-6(2)10-8(11)7(5)4-9/h5-12,15,18H,13-14H2,1-4H3,(H,29,32);3-11H,1-2H3,(H,21,22);3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 912.96 g/mol, XLogP of 11.69, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-[1-(4-chlorophenyl)ethyl]-2-methylindole-3-carboxylic acid;3-[3-[1-[1-(4-chlorophenyl)ethyl]-2-methylindol-3-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 158932028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).