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

C20H21N3O2 — CID 25019455

IUPACethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c(c3ccccc3n2Cc2ccncc2)C1
InChIInChI=1S/C20H21N3O2/c1-2-25-20(24)22-12-9-19-17(14-22)16-5-3-4-6-18(16)23(19)13-15-7-10-21-11-8-15/h3-8,10-11H,2,9,12-14H2,1H3
InChIKeyWUMBAJNOUVWPSA-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.60
Rot. Bonds3

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

ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 25019455) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID25019455
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Nameethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c(c3ccccc3n2Cc2ccncc2)C1
InChIInChI=1S/C20H21N3O2/c1-2-25-20(24)22-12-9-19-17(14-22)16-5-3-4-6-18(16)23(19)13-15-7-10-21-11-8-15/h3-8,10-11H,2,9,12-14H2,1H3
InChIKeyWUMBAJNOUVWPSA-UHFFFAOYSA-N
XLogP3.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 25019455) is ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCOC(=O)N1CCc2c(c3ccccc3n2Cc2ccncc2)C1.
What is the InChIKey of ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is WUMBAJNOUVWPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-25-20(24)22-12-9-19-17(14-22)16-5-3-4-6-18(16)23(19)13-15-7-10-21-11-8-15/h3-8,10-11H,2,9,12-14H2,1H3.
What are the key properties of ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 335.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 25019455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).