methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate

C17H16N2O2 — CID 11644834

IUPACmethyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate
SMILESCOC(=O)c1c(Cc2cccnc2)c2ccccc2n1C
InChIInChI=1S/C17H16N2O2/c1-19-15-8-4-3-7-13(15)14(16(19)17(20)21-2)10-12-6-5-9-18-11-12/h3-9,11H,10H2,1-2H3
InChIKeyNXKWNEWBJFRGGS-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.95
Rot. Bonds3

About methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate

methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate (PubChem CID 11644834) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate
PubChem CID11644834
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate
SMILESCOC(=O)c1c(Cc2cccnc2)c2ccccc2n1C
InChIInChI=1S/C17H16N2O2/c1-19-15-8-4-3-7-13(15)14(16(19)17(20)21-2)10-12-6-5-9-18-11-12/h3-9,11H,10H2,1-2H3
InChIKeyNXKWNEWBJFRGGS-UHFFFAOYSA-N
XLogP2.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(dimethylsulfamoylamino)-3-(pyridin-3-ylmethyl)indol-1-yl]propanoic acid
CID 67630739
methyl 1-methyl-2,4-dioxo-3-(pyridin-3-ylmethyl)quinazoline-6-carboxylate
CID 174470959
1,4-dimethyl-N-(2-pyridin-3-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide
CID 97441793
3-[methoxy(pyridin-3-yl)methyl]-1-methylindole-2-carboxylic acid
CID 3051717
1-(1-methylindol-3-yl)-2-pyridin-3-ylethanone
CID 86729069
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
1-methyl-5-(pyridin-3-ylmethyl)pyrazole-4-carboxylic acid
CID 166202894
methyl 2-amino-5-(pyridin-3-ylmethyl)benzoate
CID 19381132
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate
CID 162753381
methyl 4-methyl-2-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxylate
CID 115327961
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate?
The IUPAC name of methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate (CID 11644834) is methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate is COC(=O)c1c(Cc2cccnc2)c2ccccc2n1C.
What is the InChIKey of methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate?
The InChIKey is NXKWNEWBJFRGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19-15-8-4-3-7-13(15)14(16(19)17(20)21-2)10-12-6-5-9-18-11-12/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate?
methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-3-(pyridin-3-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 11644834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).