2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone

C27H21BrN6O — CID 12001452

IUPAC2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2cc(Br)ccc21)N1CCCC1
InChIInChI=1S/C27H21BrN6O/c28-16-7-8-21-19(13-16)20(14-34(21)15-22(35)33-11-1-2-12-33)27-31-25-17-5-3-9-29-23(17)24-18(26(25)32-27)6-4-10-30-24/h3-10,13-14H,1-2,11-12,15H2,(H,31,32)
InChIKeyDMNHEYOXRPVZLK-UHFFFAOYSA-N
MW525.41 g/mol
LogP5.67
Rot. Bonds3

About 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone

2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 12001452) has the molecular formula C27H21BrN6O and a molecular weight of 525.41 g/mol. Its IUPAC name is 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID12001452
Molecular FormulaC27H21BrN6O
Molecular Weight525.41 g/mol
Exact Mass524.10
IUPAC Name2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2cc(Br)ccc21)N1CCCC1
InChIInChI=1S/C27H21BrN6O/c28-16-7-8-21-19(13-16)20(14-34(21)15-22(35)33-11-1-2-12-33)27-31-25-17-5-3-9-29-23(17)24-18(26(25)32-27)6-4-10-30-24/h3-10,13-14H,1-2,11-12,15H2,(H,31,32)
InChIKeyDMNHEYOXRPVZLK-UHFFFAOYSA-N
XLogP5.67
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone (CID 12001452) is 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1cc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2cc(Br)ccc21)N1CCCC1.
What is the InChIKey of 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DMNHEYOXRPVZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN6O/c28-16-7-8-21-19(13-16)20(14-34(21)15-22(35)33-11-1-2-12-33)27-31-25-17-5-3-9-29-23(17)24-18(26(25)32-27)6-4-10-30-24/h3-10,13-14H,1-2,11-12,15H2,(H,31,32).
What are the key properties of 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 525.41 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-3-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)indol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 12001452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).