2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole

C26H20BrN3 — CID 58882248

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c(C)[nH]c4ccc(Br)cc34)nc21
InChIInChI=1S/C26H20BrN3/c1-13-4-7-17-19(10-13)20-11-14(2)5-8-18(20)25-24(17)29-26(30-25)23-15(3)28-22-9-6-16(27)12-21(22)23/h4-12,28H,1-3H3,(H,29,30)
InChIKeyGLBKAJUNDHLXCR-UHFFFAOYSA-N
MW454.37 g/mol
LogP7.71
Rot. Bonds1

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole

2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole (PubChem CID 58882248) has the molecular formula C26H20BrN3 and a molecular weight of 454.37 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
PubChem CID58882248
Molecular FormulaC26H20BrN3
Molecular Weight454.37 g/mol
Exact Mass453.08
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c(C)[nH]c4ccc(Br)cc34)nc21
InChIInChI=1S/C26H20BrN3/c1-13-4-7-17-19(10-13)20-11-14(2)5-8-18(20)25-24(17)29-26(30-25)23-15(3)28-22-9-6-16(27)12-21(22)23/h4-12,28H,1-3H3,(H,29,30)
InChIKeyGLBKAJUNDHLXCR-UHFFFAOYSA-N
XLogP7.71
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole (CID 58882248) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole is Cc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c(C)[nH]c4ccc(Br)cc34)nc21.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
The InChIKey is GLBKAJUNDHLXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN3/c1-13-4-7-17-19(10-13)20-11-14(2)5-8-18(20)25-24(17)29-26(30-25)23-15(3)28-22-9-6-16(27)12-21(22)23/h4-12,28H,1-3H3,(H,29,30).
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole has a molecular weight of 454.37 g/mol, XLogP of 7.71, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58882248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).