4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid

C24H22ClN5O4 — CID 11363622

IUPAC4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid
SMILESNc1ccc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Cl)ccc43)nc(N3CCOCC3)c2c1
InChIInChI=1S/C24H22ClN5O4/c25-14-1-4-20-16(11-14)18(21(31)5-6-22(32)33)13-30(20)24-27-19-3-2-15(26)12-17(19)23(28-24)29-7-9-34-10-8-29/h1-4,11-13H,5-10,26H2,(H,32,33)
InChIKeyBMEYONHIJOENOQ-UHFFFAOYSA-N
MW479.92 g/mol
LogP3.69
Rot. Bonds6

About 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid

4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid (PubChem CID 11363622) has the molecular formula C24H22ClN5O4 and a molecular weight of 479.92 g/mol. Its IUPAC name is 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid
PubChem CID11363622
Molecular FormulaC24H22ClN5O4
Molecular Weight479.92 g/mol
Exact Mass479.14
IUPAC Name4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid
SMILESNc1ccc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Cl)ccc43)nc(N3CCOCC3)c2c1
InChIInChI=1S/C24H22ClN5O4/c25-14-1-4-20-16(11-14)18(21(31)5-6-22(32)33)13-30(20)24-27-19-3-2-15(26)12-17(19)23(28-24)29-7-9-34-10-8-29/h1-4,11-13H,5-10,26H2,(H,32,33)
InChIKeyBMEYONHIJOENOQ-UHFFFAOYSA-N
XLogP3.69
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid (CID 11363622) is 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid is Nc1ccc2nc(-n3cc(C(=O)CCC(=O)O)c4cc(Cl)ccc43)nc(N3CCOCC3)c2c1.
What is the InChIKey of 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid?
The InChIKey is BMEYONHIJOENOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4/c25-14-1-4-20-16(11-14)18(21(31)5-6-22(32)33)13-30(20)24-27-19-3-2-15(26)12-17(19)23(28-24)29-7-9-34-10-8-29/h1-4,11-13H,5-10,26H2,(H,32,33).
What are the key properties of 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid?
4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid has a molecular weight of 479.92 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11363622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).