2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium

C23H27N2O+ — CID 154079357

IUPAC2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILESCCOc1ccc2c3c(n(CC)c2c1)C(C)=[N+](Cc1ccccc1)CC3
InChIInChI=1S/C23H27N2O/c1-4-25-22-15-19(26-5-2)11-12-20(22)21-13-14-24(17(3)23(21)25)16-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3/q+1
InChIKeyIDDMDYPXTZBCQC-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.64
Rot. Bonds5

About 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium

2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium (PubChem CID 154079357) has the molecular formula C23H27N2O+ and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
PubChem CID154079357
Molecular FormulaC23H27N2O+
Molecular Weight347.48 g/mol
Exact Mass347.21
IUPAC Name2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium
SMILESCCOc1ccc2c3c(n(CC)c2c1)C(C)=[N+](Cc1ccccc1)CC3
InChIInChI=1S/C23H27N2O/c1-4-25-22-15-19(26-5-2)11-12-20(22)21-13-14-24(17(3)23(21)25)16-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3/q+1
InChIKeyIDDMDYPXTZBCQC-UHFFFAOYSA-N
XLogP4.64
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-6-ethoxy-3-methylindole
CID 15128551
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
CID 155761946
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767050
2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate
CID 110499098
5-ethoxy-1-ethyl-N,3-dimethyl-N-phenylindole-2-carboxamide
CID 110499074
2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
CID 71575372
(1-benzyl-5-ethoxybenzimidazol-2-yl)methanethiol
CID 82334952
3-ethoxy-5-ethyl-1-methylbenzo[b]carbazole-6,11-dione
CID 71416406
5-ethoxy-1-ethyl-3-methyl-N-(2-phenoxyphenyl)indole-2-carboxamide
CID 110502299
1-ethyl-6-methoxy-2-[2-(2-methylphenyl)ethynyl]indole-3-carbonitrile
CID 58694494

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium (CID 154079357) is 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium is CCOc1ccc2c3c(n(CC)c2c1)C(C)=[N+](Cc1ccccc1)CC3.
What is the InChIKey of 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
The InChIKey is IDDMDYPXTZBCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O/c1-4-25-22-15-19(26-5-2)11-12-20(22)21-13-14-24(17(3)23(21)25)16-18-9-7-6-8-10-18/h6-12,15H,4-5,13-14,16H2,1-3H3/q+1.
What are the key properties of 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium?
2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium has a molecular weight of 347.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-ethoxy-9-ethyl-1-methyl-3,4-dihydropyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 154079357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).