4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline

C22H21ClFN3O4 — CID 24970497

IUPAC4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline
SMILESCOCCOc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCOC
InChIInChI=1S/C22H21ClFN3O4/c1-28-3-5-30-20-8-14-19(10-21(20)31-6-4-29-2)26-12-27-22(14)15-11-25-18-9-17(24)16(23)7-13(15)18/h7-12,25H,3-6H2,1-2H3
InChIKeyRCJMJDAEVZYXLD-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.62
Rot. Bonds9

About 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline

4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline (PubChem CID 24970497) has the molecular formula C22H21ClFN3O4 and a molecular weight of 445.88 g/mol. Its IUPAC name is 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline.

Molecular Properties

Compound Name4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline
PubChem CID24970497
Molecular FormulaC22H21ClFN3O4
Molecular Weight445.88 g/mol
Exact Mass445.12
IUPAC Name4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline
SMILESCOCCOc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCOC
InChIInChI=1S/C22H21ClFN3O4/c1-28-3-5-30-20-8-14-19(10-21(20)31-6-4-29-2)26-12-27-22(14)15-11-25-18-9-17(24)16(23)7-13(15)18/h7-12,25H,3-6H2,1-2H3
InChIKeyRCJMJDAEVZYXLD-UHFFFAOYSA-N
XLogP4.62
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.62
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-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline?
The IUPAC name of 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline (CID 24970497) is 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline.
What is the SMILES notation for 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline?
The canonical SMILES for 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline is COCCOc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OCCOC.
What is the InChIKey of 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline?
The InChIKey is RCJMJDAEVZYXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O4/c1-28-3-5-30-20-8-14-19(10-21(20)31-6-4-29-2)26-12-27-22(14)15-11-25-18-9-17(24)16(23)7-13(15)18/h7-12,25H,3-6H2,1-2H3.
What are the key properties of 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline?
4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline has a molecular weight of 445.88 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-6-fluoro-1H-indol-3-yl)-6,7-bis(2-methoxyethoxy)quinazoline is sourced from PubChem (CID 24970497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).