2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine

C16H18BrN5 — CID 54669752

IUPAC2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine
SMILESNC(N)=NCCCCc1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C16H18BrN5/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19/h4-6,8-9,22H,1-3,7H2,(H4,18,19,21)
InChIKeyRYDDJEFQYPXRAF-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine

2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine (PubChem CID 54669752) has the molecular formula C16H18BrN5 and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine
PubChem CID54669752
Molecular FormulaC16H18BrN5
Molecular Weight360.26 g/mol
Exact Mass359.07
IUPAC Name2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine
SMILESNC(N)=NCCCCc1nccc2c1[nH]c1cc(Br)ccc12
InChIInChI=1S/C16H18BrN5/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19/h4-6,8-9,22H,1-3,7H2,(H4,18,19,21)
InChIKeyRYDDJEFQYPXRAF-UHFFFAOYSA-N
XLogP3.07
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine?
The IUPAC name of 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine (CID 54669752) is 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine.
What is the SMILES notation for 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine?
The canonical SMILES for 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine is NC(N)=NCCCCc1nccc2c1[nH]c1cc(Br)ccc12.
What is the InChIKey of 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine?
The InChIKey is RYDDJEFQYPXRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5/c17-10-4-5-11-12-6-8-20-13(15(12)22-14(11)9-10)3-1-2-7-21-16(18)19/h4-6,8-9,22H,1-3,7H2,(H4,18,19,21).
What are the key properties of 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine?
2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine has a molecular weight of 360.26 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)butyl]guanidine is sourced from PubChem (CID 54669752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).