3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid

C37H41N5O5 — CID 159844388

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(=O)O.Cc1cc(C)c(CCC(=O)c2c(C)[nH]c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C19H20N2O2.C10H9NO2.C8H12N2O/c1-11-10-12(2)20-19(23)14(11)8-9-17(22)18-13(3)21-16-7-5-4-6-15(16)18;1-6-9(10(12)13)7-4-2-3-5-8(7)11-6;1-5-3-6(2)10-8(11)7(5)4-9/h4-7,10,21H,8-9H2,1-3H3,(H,20,23);2-5,11H,1H3,(H,12,13);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyNPCMBVOOPZPQNQ-UHFFFAOYSA-N
MW635.76 g/mol
LogP6.22
Rot. Bonds6

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid (PubChem CID 159844388) has the molecular formula C37H41N5O5 and a molecular weight of 635.76 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid
PubChem CID159844388
Molecular FormulaC37H41N5O5
Molecular Weight635.76 g/mol
Exact Mass635.31
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(=O)O.Cc1cc(C)c(CCC(=O)c2c(C)[nH]c3ccccc23)c(=O)[nH]1.Cc1cc(C)c(CN)c(=O)[nH]1
InChIInChI=1S/C19H20N2O2.C10H9NO2.C8H12N2O/c1-11-10-12(2)20-19(23)14(11)8-9-17(22)18-13(3)21-16-7-5-4-6-15(16)18;1-6-9(10(12)13)7-4-2-3-5-8(7)11-6;1-5-3-6(2)10-8(11)7(5)4-9/h4-7,10,21H,8-9H2,1-3H3,(H,20,23);2-5,11H,1H3,(H,12,13);3H,4,9H2,1-2H3,(H,10,11)
InChIKeyNPCMBVOOPZPQNQ-UHFFFAOYSA-N
XLogP6.22
TPSA177.69 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.76
LogP ≤ 56.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid (CID 159844388) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid is Cc1[nH]c2ccccc2c1C(=O)O.Cc1cc(C)c(CCC(=O)c2c(C)[nH]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;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid?
The InChIKey is NPCMBVOOPZPQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C10H9NO2.C8H12N2O/c1-11-10-12(2)20-19(23)14(11)8-9-17(22)18-13(3)21-16-7-5-4-6-15(16)18;1-6-9(10(12)13)7-4-2-3-5-8(7)11-6;1-5-3-6(2)10-8(11)7(5)4-9/h4-7,10,21H,8-9H2,1-3H3,(H,20,23);2-5,11H,1H3,(H,12,13);3H,4,9H2,1-2H3,(H,10,11).
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid has a molecular weight of 635.76 g/mol, XLogP of 6.22, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;4,6-dimethyl-3-[3-(2-methyl-1H-indol-3-yl)-3-oxopropyl]-1H-pyridin-2-one;2-methyl-1H-indole-3-carboxylic acid is sourced from PubChem (CID 159844388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).