8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

C25H27FN4O3 — CID 141247891

IUPAC8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESCOc1cc2cncnc2c(Oc2ccc3[nH]c(C)cc3c2F)c1OCCCN1CCCC1
InChIInChI=1S/C25H27FN4O3/c1-16-12-18-19(29-16)6-7-20(22(18)26)33-25-23-17(14-27-15-28-23)13-21(31-2)24(25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
InChIKeyJDUDLVXAFWUWOL-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.22
Rot. Bonds8

About 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline

8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (PubChem CID 141247891) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.

Molecular Properties

Compound Name8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
PubChem CID141247891
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline
SMILESCOc1cc2cncnc2c(Oc2ccc3[nH]c(C)cc3c2F)c1OCCCN1CCCC1
InChIInChI=1S/C25H27FN4O3/c1-16-12-18-19(29-16)6-7-20(22(18)26)33-25-23-17(14-27-15-28-23)13-21(31-2)24(25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3
InChIKeyJDUDLVXAFWUWOL-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 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The IUPAC name of 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline (CID 141247891) is 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline.
What is the SMILES notation for 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The canonical SMILES for 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is COc1cc2cncnc2c(Oc2ccc3[nH]c(C)cc3c2F)c1OCCCN1CCCC1.
What is the InChIKey of 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
The InChIKey is JDUDLVXAFWUWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-16-12-18-19(29-16)6-7-20(22(18)26)33-25-23-17(14-27-15-28-23)13-21(31-2)24(25)32-11-5-10-30-8-3-4-9-30/h6-7,12-15,29H,3-5,8-11H2,1-2H3.
What are the key properties of 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline?
8-[(4-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 8-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline is sourced from PubChem (CID 141247891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).