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

C23H22N2O2 — CID 23112865

IUPACbutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C23H22N2O2/c1-2-3-13-27-23(26)20-14-19-18-11-7-8-12-21(18)25(22(19)15-24-20)16-17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyNHNHQECJGRGBHU-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.19
Rot. Bonds6

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

butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 23112865) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
PubChem CID23112865
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Namebutyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1
InChIInChI=1S/C23H22N2O2/c1-2-3-13-27-23(26)20-14-19-18-11-7-8-12-21(18)25(22(19)15-24-20)16-17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3
InChIKeyNHNHQECJGRGBHU-UHFFFAOYSA-N
XLogP5.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 11639750
butyl 5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102310229
ethyl 9-[(3,4,5-trimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187130
benzyl 9-benzylpyrido[3,4-b]indole-3-carboxylate;bromomethylbenzene;9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 157302089
ethyl 9-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-3-carboxylate
CID 122187131
(9-benzylpyrido[3,4-b]indol-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 72721233
methyl 9-[(3,5-dinitrophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412208
9-[(4-fluorophenyl)methyl]-N-hydroxypyrido[3,4-b]indole-3-carboxamide
CID 3013459
tetradecyl 3-benzyl-2-tetradecoxyimidazole-4-carboxylate
CID 177129670
9-[(4-fluorophenyl)methyl]-N-hydroxy-N-methylpyrido[3,4-b]indole-3-carboxamide
CID 3013467
9-[(4-fluorophenyl)methyl]-N-(2-hydroxyethyl)pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 46704091
methyl 3-benzyl-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidine-6-carboxylate
CID 59926336

Frequently Asked Questions

What is the IUPAC name of butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate (CID 23112865) is butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is CCCCOC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1.
What is the InChIKey of butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NHNHQECJGRGBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-2-3-13-27-23(26)20-14-19-18-11-7-8-12-21(18)25(22(19)15-24-20)16-17-9-5-4-6-10-17/h4-12,14-15H,2-3,13,16H2,1H3.
What are the key properties of butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate?
butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 23112865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).