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

C25H18BrN3 — CID 58882305

IUPAC2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21
InChIInChI=1S/C25H18BrN3/c1-13-3-6-16-18(9-13)19-10-14(2)4-7-17(19)24-23(16)28-25(29-24)21-12-27-22-8-5-15(26)11-20(21)22/h3-12,27H,1-2H3,(H,28,29)
InChIKeyMITFHXOYTXGZFB-UHFFFAOYSA-N
MW440.34 g/mol
LogP7.40
Rot. Bonds1

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

2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole (PubChem CID 58882305) has the molecular formula C25H18BrN3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
PubChem CID58882305
Molecular FormulaC25H18BrN3
Molecular Weight440.34 g/mol
Exact Mass439.07
IUPAC Name2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21
InChIInChI=1S/C25H18BrN3/c1-13-3-6-16-18(9-13)19-10-14(2)4-7-17(19)24-23(16)28-25(29-24)21-12-27-22-8-5-15(26)11-20(21)22/h3-12,27H,1-2H3,(H,28,29)
InChIKeyMITFHXOYTXGZFB-UHFFFAOYSA-N
XLogP7.40
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 57.40
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-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole (CID 58882305) is 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole is Cc1ccc2c(c1)c1cc(C)ccc1c1[nH]c(-c3c[nH]c4ccc(Br)cc34)nc21.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
The InChIKey is MITFHXOYTXGZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3/c1-13-3-6-16-18(9-13)19-10-14(2)4-7-17(19)24-23(16)28-25(29-24)21-12-27-22-8-5-15(26)11-20(21)22/h3-12,27H,1-2H3,(H,28,29).
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole?
2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole has a molecular weight of 440.34 g/mol, XLogP of 7.40, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-6,9-dimethyl-1H-phenanthro[9,10-d]imidazole is sourced from PubChem (CID 58882305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).