1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate

C19H16N4O4 — CID 138963537

IUPAC1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate
SMILESO=C(O)CNC([O-])C/[NH+]=C1\c2ccccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C19H15N4O4/c24-15(20-10-16(25)26)9-21-17-12-6-2-4-8-14(12)23-18(17)22-13-7-3-1-5-11(13)19(23)27/h1-8,15,20H,9-10H2,(H,25,26)/q-1/p+1/b21-17+
InChIKeyIJOLPDYTQXOWBD-HEHNFIMWSA-O
MW364.36 g/mol
LogP-2.02
Rot. Bonds5

About 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate

1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate (PubChem CID 138963537) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate.

Molecular Properties

Compound Name1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate
PubChem CID138963537
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate
SMILESO=C(O)CNC([O-])C/[NH+]=C1\c2ccccc2-n2c1nc1ccccc1c2=O
InChIInChI=1S/C19H15N4O4/c24-15(20-10-16(25)26)9-21-17-12-6-2-4-8-14(12)23-18(17)22-13-7-3-1-5-11(13)19(23)27/h1-8,15,20H,9-10H2,(H,25,26)/q-1/p+1/b21-17+
InChIKeyIJOLPDYTQXOWBD-HEHNFIMWSA-O
XLogP-2.02
TPSA121.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate?
The IUPAC name of 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate (CID 138963537) is 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate.
What is the SMILES notation for 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate?
The canonical SMILES for 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate is O=C(O)CNC([O-])C/[NH+]=C1\c2ccccc2-n2c1nc1ccccc1c2=O.
What is the InChIKey of 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate?
The InChIKey is IJOLPDYTQXOWBD-HEHNFIMWSA-O. The full InChI is InChI=1S/C19H15N4O4/c24-15(20-10-16(25)26)9-21-17-12-6-2-4-8-14(12)23-18(17)22-13-7-3-1-5-11(13)19(23)27/h1-8,15,20H,9-10H2,(H,25,26)/q-1/p+1/b21-17+.
What are the key properties of 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate?
1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate has a molecular weight of 364.36 g/mol, XLogP of -2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethylamino)-2-(12-oxoindolo[2,1-b]quinazolin-6-ylidene)azaniumylethanolate is sourced from PubChem (CID 138963537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).