2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline

C22H13BrN4 — CID 157451261

IUPAC2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
SMILESBrc1ccc2[nH]cc(C3=Nc4c(c5cccnc5c5ncccc45)C3)c2c1
InChIInChI=1S/C22H13BrN4/c23-12-5-6-18-15(9-12)17(11-26-18)19-10-16-13-3-1-7-24-21(13)22-14(20(16)27-19)4-2-8-25-22/h1-9,11,26H,10H2
InChIKeyBSVGTKOMIPYYCR-UHFFFAOYSA-N
MW413.28 g/mol
LogP5.70
Rot. Bonds1

About 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline

2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline (PubChem CID 157451261) has the molecular formula C22H13BrN4 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
PubChem CID157451261
Molecular FormulaC22H13BrN4
Molecular Weight413.28 g/mol
Exact Mass412.03
IUPAC Name2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
SMILESBrc1ccc2[nH]cc(C3=Nc4c(c5cccnc5c5ncccc45)C3)c2c1
InChIInChI=1S/C22H13BrN4/c23-12-5-6-18-15(9-12)17(11-26-18)19-10-16-13-3-1-7-24-21(13)22-14(20(16)27-19)4-2-8-25-22/h1-9,11,26H,10H2
InChIKeyBSVGTKOMIPYYCR-UHFFFAOYSA-N
XLogP5.70
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.28
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803374
2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803383
2-[4-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 159585735
5-bromo-2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(5-bromo-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrole-5-carboxylic acid;5-bromo-2-(2-methyl-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;2-(1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrole-5-carboxylic acid;2-(2-methyl-1H-indol-3-yl)-3H-phenanthro[9,10-b]pyrrole-5-carboxylic acid
CID 161334645
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;ethane
CID 143047895
N-(2-aminoethyl)-2-(5-bromo-1H-indol-3-yl)-8-fluoroquinoline-4-carboxamide
CID 18729776
5-bromo-3-(4-chlorophenyl)-1H-indole
CID 132595154
10-bromophenanthro[9,10-b]pyrazine
CID 58224572
3-[4,5-bis(4-bromophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
CID 11180628
5-bromo-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 2763724
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-indol-5-ol
CID 58797909
5-bromo-3-(2-bromothiophen-3-yl)-1H-indole
CID 142472315

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
The IUPAC name of 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline (CID 157451261) is 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline.
What is the SMILES notation for 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
The canonical SMILES for 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline is Brc1ccc2[nH]cc(C3=Nc4c(c5cccnc5c5ncccc45)C3)c2c1.
What is the InChIKey of 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
The InChIKey is BSVGTKOMIPYYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN4/c23-12-5-6-18-15(9-12)17(11-26-18)19-10-16-13-3-1-7-24-21(13)22-14(20(16)27-19)4-2-8-25-22/h1-9,11,26H,10H2.
What are the key properties of 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline?
2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline has a molecular weight of 413.28 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline is sourced from PubChem (CID 157451261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).