7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C15H15BrN4 — CID 10088062

IUPAC7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2c3c([nH]c2c1)C(Cc1cnc[nH]1)NCC3
InChIInChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19)
InChIKeyYEMKOGHBIUALJS-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.08
Rot. Bonds2

About 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 10088062) has the molecular formula C15H15BrN4 and a molecular weight of 331.22 g/mol. Its IUPAC name is 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID10088062
Molecular FormulaC15H15BrN4
Molecular Weight331.22 g/mol
Exact Mass330.05
IUPAC Name7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESBrc1ccc2c3c([nH]c2c1)C(Cc1cnc[nH]1)NCC3
InChIInChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19)
InChIKeyYEMKOGHBIUALJS-UHFFFAOYSA-N
XLogP3.08
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 10088062) is 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Brc1ccc2c3c([nH]c2c1)C(Cc1cnc[nH]1)NCC3.
What is the InChIKey of 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is YEMKOGHBIUALJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4/c16-9-1-2-11-12-3-4-18-14(6-10-7-17-8-19-10)15(12)20-13(11)5-9/h1-2,5,7-8,14,18,20H,3-4,6H2,(H,17,19).
What are the key properties of 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 331.22 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 10088062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).