butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate

C16H17N3O2 — CID 10401564

IUPACbutyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c(cn1)[nH]c1ccc(N)cc12
InChIInChI=1S/C16H17N3O2/c1-2-3-6-21-16(20)14-8-12-11-7-10(17)4-5-13(11)19-15(12)9-18-14/h4-5,7-9,19H,2-3,6,17H2,1H3
InChIKeyUYTCMSKBHZEOCB-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.26
Rot. Bonds4

About butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate

butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10401564) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebutyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10401564
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Namebutyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCCCOC(=O)c1cc2c(cn1)[nH]c1ccc(N)cc12
InChIInChI=1S/C16H17N3O2/c1-2-3-6-21-16(20)14-8-12-11-7-10(17)4-5-13(11)19-15(12)9-18-14/h4-5,7-9,19H,2-3,6,17H2,1H3
InChIKeyUYTCMSKBHZEOCB-UHFFFAOYSA-N
XLogP3.26
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate 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

3-butoxycarbonyl-9H-pyrido[3,4-b]indole-6-diazonium tetrafluoroborate
CID 10091268
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
butyl 5-aminopyridine-2-carboxylate
CID 81315833
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
1-(9H-pyrido[3,4-b]indol-3-yl)butan-1-one
CID 4713438
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 6918825
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 5-methylpyrido[4,3-b]indole-3-carboxylate
CID 102310229
6-[2-(dimethylamino)ethoxy]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 82220385
butyl 4-amino-2-methylbenzoate
CID 45089758
butyl 9-benzylpyrido[3,4-b]indole-3-carboxylate
CID 23112865

Frequently Asked Questions

What is the IUPAC name of butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10401564) is butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate is CCCCOC(=O)c1cc2c(cn1)[nH]c1ccc(N)cc12.
What is the InChIKey of butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is UYTCMSKBHZEOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-3-6-21-16(20)14-8-12-11-7-10(17)4-5-13(11)19-15(12)9-18-14/h4-5,7-9,19H,2-3,6,17H2,1H3.
What are the key properties of butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate?
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10401564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).