ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate

C21H23N3O2 — CID 68926031

IUPACethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccncc2)CCN(C)C1
InChIInChI=1S/C21H23N3O2/c1-3-26-21(25)16-4-5-19-17(12-16)18-14-23(2)11-8-20(18)24(19)13-15-6-9-22-10-7-15/h4-7,9-10,12H,3,8,11,13-14H2,1-2H3
InChIKeyGHDLKEZAHQXVKF-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate

ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate (PubChem CID 68926031) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
PubChem CID68926031
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccncc2)CCN(C)C1
InChIInChI=1S/C21H23N3O2/c1-3-26-21(25)16-4-5-19-17(12-16)18-14-23(2)11-8-20(18)24(19)13-15-6-9-22-10-7-15/h4-7,9-10,12H,3,8,11,13-14H2,1-2H3
InChIKeyGHDLKEZAHQXVKF-UHFFFAOYSA-N
XLogP3.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate (CID 68926031) is ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate is CCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccncc2)CCN(C)C1.
What is the InChIKey of ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
The InChIKey is GHDLKEZAHQXVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-3-26-21(25)16-4-5-19-17(12-16)18-14-23(2)11-8-20(18)24(19)13-15-6-9-22-10-7-15/h4-7,9-10,12H,3,8,11,13-14H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate?
ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 68926031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).