ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H22N2O2 — CID 68923339

IUPACethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCNC1
InChIInChI=1S/C21H22N2O2/c1-2-25-21(24)16-8-9-19-17(12-16)18-13-22-11-10-20(18)23(19)14-15-6-4-3-5-7-15/h3-9,12,22H,2,10-11,13-14H2,1H3
InChIKeyNTOWHZTXELVEOG-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.51
Rot. Bonds4

About ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate

ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 68923339) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID68923339
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Nameethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCNC1
InChIInChI=1S/C21H22N2O2/c1-2-25-21(24)16-8-9-19-17(12-16)18-13-22-11-10-20(18)23(19)14-15-6-4-3-5-7-15/h3-9,12,22H,2,10-11,13-14H2,1H3
InChIKeyNTOWHZTXELVEOG-UHFFFAOYSA-N
XLogP3.51
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
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-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 68923339) is ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate is CCOC(=O)c1ccc2c(c1)c1c(n2Cc2ccccc2)CCNC1.
What is the InChIKey of ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is NTOWHZTXELVEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-2-25-21(24)16-8-9-19-17(12-16)18-13-22-11-10-20(18)23(19)14-15-6-4-3-5-7-15/h3-9,12,22H,2,10-11,13-14H2,1H3.
What are the key properties of ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate?
ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-1,2,3,4-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 68923339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).