2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine

C15H21N5 — CID 14162516

IUPAC2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
SMILESNC(N)=NCCCC1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C15H21N5/c16-15(17)19-8-3-6-13-14-11(7-9-18-13)10-4-1-2-5-12(10)20-14/h1-2,4-5,13,18,20H,3,6-9H2,(H4,16,17,19)
InChIKeyNMPAXZOTIQZCEM-UHFFFAOYSA-N
MW271.37 g/mol
LogP1.41
Rot. Bonds4

About 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine

2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine (PubChem CID 14162516) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
PubChem CID14162516
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine
SMILESNC(N)=NCCCC1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C15H21N5/c16-15(17)19-8-3-6-13-14-11(7-9-18-13)10-4-1-2-5-12(10)20-14/h1-2,4-5,13,18,20H,3,6-9H2,(H4,16,17,19)
InChIKeyNMPAXZOTIQZCEM-UHFFFAOYSA-N
XLogP1.41
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine?
The IUPAC name of 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine (CID 14162516) is 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine?
The canonical SMILES for 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine is NC(N)=NCCCC1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine?
The InChIKey is NMPAXZOTIQZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c16-15(17)19-8-3-6-13-14-11(7-9-18-13)10-4-1-2-5-12(10)20-14/h1-2,4-5,13,18,20H,3,6-9H2,(H4,16,17,19).
What are the key properties of 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine?
2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine has a molecular weight of 271.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propyl]guanidine is sourced from PubChem (CID 14162516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).