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

C25H16BrN3O2 — CID 118602061

IUPAC5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid
SMILESCc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(C(=O)O)cc3c2[nH]1
InChIInChI=1S/C25H16BrN3O2/c1-12-21(17-4-2-3-5-20(17)27-12)24-28-22-18-10-13(25(30)31)6-8-15(18)16-9-7-14(26)11-19(16)23(22)29-24/h2-11,27H,1H3,(H,28,29)(H,30,31)
InChIKeyLITORRYQPDRUPU-UHFFFAOYSA-N
MW470.33 g/mol
LogP6.79
Rot. Bonds2

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

5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid (PubChem CID 118602061) has the molecular formula C25H16BrN3O2 and a molecular weight of 470.33 g/mol. Its IUPAC name is 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid
PubChem CID118602061
Molecular FormulaC25H16BrN3O2
Molecular Weight470.33 g/mol
Exact Mass469.04
IUPAC Name5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid
SMILESCc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(C(=O)O)cc3c2[nH]1
InChIInChI=1S/C25H16BrN3O2/c1-12-21(17-4-2-3-5-20(17)27-12)24-28-22-18-10-13(25(30)31)6-8-15(18)16-9-7-14(26)11-19(16)23(22)29-24/h2-11,27H,1H3,(H,28,29)(H,30,31)
InChIKeyLITORRYQPDRUPU-UHFFFAOYSA-N
XLogP6.79
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid?
The IUPAC name of 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid (CID 118602061) is 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid?
The canonical SMILES for 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid is Cc1[nH]c2ccccc2c1-c1nc2c3cc(Br)ccc3c3ccc(C(=O)O)cc3c2[nH]1.
What is the InChIKey of 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid?
The InChIKey is LITORRYQPDRUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrN3O2/c1-12-21(17-4-2-3-5-20(17)27-12)24-28-22-18-10-13(25(30)31)6-8-15(18)16-9-7-14(26)11-19(16)23(22)29-24/h2-11,27H,1H3,(H,28,29)(H,30,31).
What are the key properties of 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid?
5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid has a molecular weight of 470.33 g/mol, XLogP of 6.79, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole-10-carboxylic acid is sourced from PubChem (CID 118602061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).