4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

C25H27FN4O3 — CID 22030798

IUPAC4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESCOc1cc2c(Oc3cc4cc(C)[nH]c4cc3F)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H27FN4O3/c1-16-10-17-11-22(19(26)13-20(17)29-16)33-25-18-12-23(31-2)24(14-21(18)27-15-28-25)32-9-5-8-30-6-3-4-7-30/h10-15,29H,3-9H2,1-2H3
InChIKeyOJHJHQYEKVWLHP-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.22
Rot. Bonds8

About 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (PubChem CID 22030798) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.

Molecular Properties

Compound Name4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
PubChem CID22030798
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESCOc1cc2c(Oc3cc4cc(C)[nH]c4cc3F)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H27FN4O3/c1-16-10-17-11-22(19(26)13-20(17)29-16)33-25-18-12-23(31-2)24(14-21(18)27-15-28-25)32-9-5-8-30-6-3-4-7-30/h10-15,29H,3-9H2,1-2H3
InChIKeyOJHJHQYEKVWLHP-UHFFFAOYSA-N
XLogP5.22
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The IUPAC name of 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (CID 22030798) is 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.
What is the SMILES notation for 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The canonical SMILES for 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is COc1cc2c(Oc3cc4cc(C)[nH]c4cc3F)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The InChIKey is OJHJHQYEKVWLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16-10-17-11-22(19(26)13-20(17)29-16)33-25-18-12-23(31-2)24(14-21(18)27-15-28-25)32-9-5-8-30-6-3-4-7-30/h10-15,29H,3-9H2,1-2H3.
What are the key properties of 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline has a molecular weight of 450.51 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is sourced from PubChem (CID 22030798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).