ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate

C21H18N2O2 — CID 13383905

IUPACethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C21H18N2O2/c1-2-25-21(24)18-12-17-16-10-6-7-11-19(16)23(20(17)13-22-18)14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3
InChIKeyXJHWMGBLNIXNHU-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.41
Rot. Bonds4

About ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate

ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 13383905) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
PubChem CID13383905
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Nameethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C21H18N2O2/c1-2-25-21(24)18-12-17-16-10-6-7-11-19(16)23(20(17)13-22-18)14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3
InChIKeyXJHWMGBLNIXNHU-UHFFFAOYSA-N
XLogP4.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Propyl beta-carboline-3-carboxylate
CID 123662
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
Indocate
CID 65776
Methyl 1-methyl-9H-pyrido(3,4-b)indole-3-carboxylate
CID 5291723
Amindocate
CID 178144
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
(3-Carbamimidoylphenyl)methyl 1-[(3-carbamimidoylphenyl)methyl]indole-2-carboxylate
CID 446979
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (CID 13383905) is ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is XJHWMGBLNIXNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c1-2-25-21(24)18-12-17-16-10-6-7-11-19(16)23(20(17)13-22-18)14-15-8-4-3-5-9-15/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 330.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13383905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).