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

C15H20BrN5 — CID 45140078

IUPAC2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1NCCc2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C15H20BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-4,8,12,19,21H,1-2,5-7H2,(H4,17,18,20)/t12-/m1/s1
InChIKeyFDYSADFFUCUKDQ-GFCCVEGCSA-N
MW350.26 g/mol
LogP2.17
Rot. Bonds4

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

2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine (PubChem CID 45140078) has the molecular formula C15H20BrN5 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine
PubChem CID45140078
Molecular FormulaC15H20BrN5
Molecular Weight350.26 g/mol
Exact Mass349.09
IUPAC Name2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@H]1NCCc2c1[nH]c1cc(Br)ccc21
InChIInChI=1S/C15H20BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-4,8,12,19,21H,1-2,5-7H2,(H4,17,18,20)/t12-/m1/s1
InChIKeyFDYSADFFUCUKDQ-GFCCVEGCSA-N
XLogP2.17
TPSA92.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.17
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-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine (CID 45140078) is 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine is NC(N)=NCCC[C@H]1NCCc2c1[nH]c1cc(Br)ccc21.
What is the InChIKey of 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine?
The InChIKey is FDYSADFFUCUKDQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrN5/c16-9-3-4-10-11-5-7-19-12(2-1-6-20-15(17)18)14(11)21-13(10)8-9/h3-4,8,12,19,21H,1-2,5-7H2,(H4,17,18,20)/t12-/m1/s1.
What are the key properties of 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine?
2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine has a molecular weight of 350.26 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-7-bromo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]propyl]guanidine is sourced from PubChem (CID 45140078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).