4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid

C25H25FN4O5 — CID 154584962

IUPAC4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc4[nH]c(C(=O)O)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H25FN4O5/c1-33-21-12-16-18(13-22(21)34-10-4-9-30-7-2-3-8-30)27-14-28-24(16)35-20-6-5-17-15(23(20)26)11-19(29-17)25(31)32/h5-6,11-14,29H,2-4,7-10H2,1H3,(H,31,32)
InChIKeyIKKAUYDPVIYEPI-UHFFFAOYSA-N
MW480.50 g/mol
LogP4.61
Rot. Bonds9

About 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid

4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid (PubChem CID 154584962) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid
PubChem CID154584962
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid
SMILESCOc1cc2c(Oc3ccc4[nH]c(C(=O)O)cc4c3F)ncnc2cc1OCCCN1CCCC1
InChIInChI=1S/C25H25FN4O5/c1-33-21-12-16-18(13-22(21)34-10-4-9-30-7-2-3-8-30)27-14-28-24(16)35-20-6-5-17-15(23(20)26)11-19(29-17)25(31)32/h5-6,11-14,29H,2-4,7-10H2,1H3,(H,31,32)
InChIKeyIKKAUYDPVIYEPI-UHFFFAOYSA-N
XLogP4.61
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid?
The IUPAC name of 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid (CID 154584962) is 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid is COc1cc2c(Oc3ccc4[nH]c(C(=O)O)cc4c3F)ncnc2cc1OCCCN1CCCC1.
What is the InChIKey of 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid?
The InChIKey is IKKAUYDPVIYEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-33-21-12-16-18(13-22(21)34-10-4-9-30-7-2-3-8-30)27-14-28-24(16)35-20-6-5-17-15(23(20)26)11-19(29-17)25(31)32/h5-6,11-14,29H,2-4,7-10H2,1H3,(H,31,32).
What are the key properties of 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid?
4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid has a molecular weight of 480.50 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 154584962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).