butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate

C25H26N2O4 — CID 141484492

IUPACbutyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c3ccccc3n(C)c2c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C25H26N2O4/c1-5-6-13-31-25(28)19-15-18-17-9-7-8-10-20(17)27(2)24(18)23(26-19)16-11-12-21(29-3)22(14-16)30-4/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyVLOFCSNNKGUTEX-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.37
Rot. Bonds7

About butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate

butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 141484492) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
PubChem CID141484492
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namebutyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c3ccccc3n(C)c2c(-c2ccc(OC)c(OC)c2)n1
InChIInChI=1S/C25H26N2O4/c1-5-6-13-31-25(28)19-15-18-17-9-7-8-10-20(17)27(2)24(18)23(26-19)16-11-12-21(29-3)22(14-16)30-4/h7-12,14-15H,5-6,13H2,1-4H3
InChIKeyVLOFCSNNKGUTEX-UHFFFAOYSA-N
XLogP5.37
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 9-methyl-1-(3,4,5-trimethoxyphenyl)pyrido[3,4-b]indole-3-carboxylate
CID 25266085
methyl 9-methyl-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 11267059
ethyl 1-methoxy-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 13147294
ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
butyl 5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102310229
butyl 18-methoxy-9-methyl-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14(19),15,17,20-decaene-11-carboxylate
CID 175076655
butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate
CID 140995779
ethyl 9-[3-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)propyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539946
methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 11737244
ethyl 9-(methoxymethyl)-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 11001006
butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 23112865
2-[2-(4-butoxy-3-methoxyphenyl)benzimidazol-1-yl]acetic acid
CID 20993202

Frequently Asked Questions

What is the IUPAC name of butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate (CID 141484492) is butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate is CCCCOC(=O)c1cc2c3ccccc3n(C)c2c(-c2ccc(OC)c(OC)c2)n1.
What is the InChIKey of butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is VLOFCSNNKGUTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-5-6-13-31-25(28)19-15-18-17-9-7-8-10-20(17)27(2)24(18)23(26-19)16-11-12-21(29-3)22(14-16)30-4/h7-12,14-15H,5-6,13H2,1-4H3.
What are the key properties of butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate?
butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 141484492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).