2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

C29H20FN5 — CID 46908514

IUPAC2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2cc(F)ccc2n1Cc1ccccc1
InChIInChI=1S/C29H20FN5/c1-17-24(22-15-19(30)11-12-23(22)35(17)16-18-7-3-2-4-8-18)29-33-27-20-9-5-13-31-25(20)26-21(28(27)34-29)10-6-14-32-26/h2-15H,16H2,1H3,(H,33,34)
InChIKeyQBOHAINJUORADM-UHFFFAOYSA-N
MW457.51 g/mol
LogP6.78
Rot. Bonds3

About 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 46908514) has the molecular formula C29H20FN5 and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID46908514
Molecular FormulaC29H20FN5
Molecular Weight457.51 g/mol
Exact Mass457.17
IUPAC Name2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2cc(F)ccc2n1Cc1ccccc1
InChIInChI=1S/C29H20FN5/c1-17-24(22-15-19(30)11-12-23(22)35(17)16-18-7-3-2-4-8-18)29-33-27-20-9-5-13-31-25(20)26-21(28(27)34-29)10-6-14-32-26/h2-15H,16H2,1H3,(H,33,34)
InChIKeyQBOHAINJUORADM-UHFFFAOYSA-N
XLogP6.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 46908514) is 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is Cc1c(-c2nc3c4cccnc4c4ncccc4c3[nH]2)c2cc(F)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is QBOHAINJUORADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5/c1-17-24(22-15-19(30)11-12-23(22)35(17)16-18-7-3-2-4-8-18)29-33-27-20-9-5-13-31-25(20)26-21(28(27)34-29)10-6-14-32-26/h2-15H,16H2,1H3,(H,33,34).
What are the key properties of 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 457.51 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 46908514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).