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

C17H19N3 — CID 175664989

IUPAC(E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine
SMILESCNCC/C=C/c1cnc(C)c2[nH]c3ccccc3c12
InChIInChI=1S/C17H19N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-5,7-9,11,18,20H,6,10H2,1-2H3/b7-5+
InChIKeyHEYGTIFILDIUCN-FNORWQNLSA-N
MW265.36 g/mol
LogP3.65
Rot. Bonds4

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

(E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine (PubChem CID 175664989) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine
PubChem CID175664989
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name(E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine
SMILESCNCC/C=C/c1cnc(C)c2[nH]c3ccccc3c12
InChIInChI=1S/C17H19N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-5,7-9,11,18,20H,6,10H2,1-2H3/b7-5+
InChIKeyHEYGTIFILDIUCN-FNORWQNLSA-N
XLogP3.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine?
The IUPAC name of (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine (CID 175664989) is (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine?
The canonical SMILES for (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine is CNCC/C=C/c1cnc(C)c2[nH]c3ccccc3c12.
What is the InChIKey of (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine?
The InChIKey is HEYGTIFILDIUCN-FNORWQNLSA-N. The full InChI is InChI=1S/C17H19N3/c1-12-17-16(14-8-3-4-9-15(14)20-17)13(11-19-12)7-5-6-10-18-2/h3-5,7-9,11,18,20H,6,10H2,1-2H3/b7-5+.
What are the key properties of (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine?
(E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine has a molecular weight of 265.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-(1-methyl-9H-pyrido[3,4-b]indol-4-yl)but-3-en-1-amine is sourced from PubChem (CID 175664989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).