3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate

C16H15BF4N4O2 — CID 10091268

IUPAC3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate
SMILESCCCCOC(=O)c1cc2c(cn1)[nH]c1ccc([N+]#N)cc12.F[B-](F)(F)F
InChIInChI=1S/C16H14N4O2.BF4/c1-2-3-6-22-16(21)14-8-12-11-7-10(20-17)4-5-13(11)19-15(12)9-18-14;2-1(3,4)5/h4-5,7-9H,2-3,6H2,1H3;/q;-1/p+1
InChIKeyRCRJWQQFKXBSFL-UHFFFAOYSA-O
MW382.13 g/mol
LogP5.46
Rot. Bonds4

About 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate

3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate (PubChem CID 10091268) has the molecular formula C16H15BF4N4O2 and a molecular weight of 382.13 g/mol. Its IUPAC name is 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate.

Molecular Properties

Compound Name3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate
PubChem CID10091268
Molecular FormulaC16H15BF4N4O2
Molecular Weight382.13 g/mol
Exact Mass382.12
IUPAC Name3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate
SMILESCCCCOC(=O)c1cc2c(cn1)[nH]c1ccc([N+]#N)cc12.F[B-](F)(F)F
InChIInChI=1S/C16H14N4O2.BF4/c1-2-3-6-22-16(21)14-8-12-11-7-10(20-17)4-5-13(11)19-15(12)9-18-14;2-1(3,4)5/h4-5,7-9H,2-3,6H2,1H3;/q;-1/p+1
InChIKeyRCRJWQQFKXBSFL-UHFFFAOYSA-O
XLogP5.46
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.13
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
butyl 5-aminopyridine-2-carboxylate
CID 81315833
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
3-bromo-5-hexoxycarbonylbenzenediazonium tetrafluoroborate
CID 10810928
6-[2-(dimethylamino)ethoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 82220385
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037309
butyl 5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102310229

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate?
The IUPAC name of 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate (CID 10091268) is 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate.
What is the SMILES notation for 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate?
The canonical SMILES for 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate is CCCCOC(=O)c1cc2c(cn1)[nH]c1ccc([N+]#N)cc12.F[B-](F)(F)F.
What is the InChIKey of 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate?
The InChIKey is RCRJWQQFKXBSFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N4O2.BF4/c1-2-3-6-22-16(21)14-8-12-11-7-10(20-17)4-5-13(11)19-15(12)9-18-14;2-1(3,4)5/h4-5,7-9H,2-3,6H2,1H3;/q;-1/p+1.
What are the key properties of 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate?
3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate has a molecular weight of 382.13 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate is sourced from PubChem (CID 10091268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).