4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine

C16H15N3 — CID 166440973

IUPAC4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine
SMILESCc1ncc(C#CCCN)c2c1[nH]c1ccccc12
InChIInChI=1S/C16H15N3/c1-11-16-15(12(10-18-11)6-4-5-9-17)13-7-2-3-8-14(13)19-16/h2-3,7-8,10,19H,5,9,17H2,1H3
InChIKeyOIDBTGJZAGEGLW-UHFFFAOYSA-N
MW249.32 g/mol
LogP2.72
Rot. Bonds1

About 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine

4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine (PubChem CID 166440973) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine.

Molecular Properties

Compound Name4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine
PubChem CID166440973
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine
SMILESCc1ncc(C#CCCN)c2c1[nH]c1ccccc12
InChIInChI=1S/C16H15N3/c1-11-16-15(12(10-18-11)6-4-5-9-17)13-7-2-3-8-14(13)19-16/h2-3,7-8,10,19H,5,9,17H2,1H3
InChIKeyOIDBTGJZAGEGLW-UHFFFAOYSA-N
XLogP2.72
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine?
The IUPAC name of 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine (CID 166440973) is 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine.
What is the SMILES notation for 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine?
The canonical SMILES for 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine is Cc1ncc(C#CCCN)c2c1[nH]c1ccccc12.
What is the InChIKey of 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine?
The InChIKey is OIDBTGJZAGEGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c1-11-16-15(12(10-18-11)6-4-5-9-17)13-7-2-3-8-14(13)19-16/h2-3,7-8,10,19H,5,9,17H2,1H3.
What are the key properties of 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine?
4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine has a molecular weight of 249.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-yn-1-amine is sourced from PubChem (CID 166440973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).