2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

C25H21N5O — CID 12001536

IUPAC2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCOc1ccc2c(c1)c(-c1nc3c4cccnc4c4ncccc4c3[nH]1)cn2C(C)C
InChIInChI=1S/C25H21N5O/c1-14(2)30-13-19(18-12-15(31-3)8-9-20(18)30)25-28-23-16-6-4-10-26-21(16)22-17(24(23)29-25)7-5-11-27-22/h4-14H,1-3H3,(H,28,29)
InChIKeyWYFNLLXXDCJPJQ-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.87
Rot. Bonds3

About 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline

2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 12001536) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID12001536
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCOc1ccc2c(c1)c(-c1nc3c4cccnc4c4ncccc4c3[nH]1)cn2C(C)C
InChIInChI=1S/C25H21N5O/c1-14(2)30-13-19(18-12-15(31-3)8-9-20(18)30)25-28-23-16-6-4-10-26-21(16)22-17(24(23)29-25)7-5-11-27-22/h4-14H,1-3H3,(H,28,29)
InChIKeyWYFNLLXXDCJPJQ-UHFFFAOYSA-N
XLogP5.87
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.87
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-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline (CID 12001536) is 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is COc1ccc2c(c1)c(-c1nc3c4cccnc4c4ncccc4c3[nH]1)cn2C(C)C.
What is the InChIKey of 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is WYFNLLXXDCJPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-14(2)30-13-19(18-12-15(31-3)8-9-20(18)30)25-28-23-16-6-4-10-26-21(16)22-17(24(23)29-25)7-5-11-27-22/h4-14H,1-3H3,(H,28,29).
What are the key properties of 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline?
2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 407.48 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-1-propan-2-ylindol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 12001536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).