(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid

C21H17N3O4 — CID 22030623

IUPAC(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ncnc2cc1/C=C/C(=O)O
InChIInChI=1S/C21H17N3O4/c1-12-7-14-8-15(4-5-17(14)24-12)28-21-16-10-19(27-2)13(3-6-20(25)26)9-18(16)22-11-23-21/h3-11,24H,1-2H3,(H,25,26)/b6-3+
InChIKeyWJCUZRAEPQUAPW-ZZXKWVIFSA-N
MW375.38 g/mol
LogP4.32
Rot. Bonds5

About (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid

(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid (PubChem CID 22030623) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid
PubChem CID22030623
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid
SMILESCOc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ncnc2cc1/C=C/C(=O)O
InChIInChI=1S/C21H17N3O4/c1-12-7-14-8-15(4-5-17(14)24-12)28-21-16-10-19(27-2)13(3-6-20(25)26)9-18(16)22-11-23-21/h3-11,24H,1-2H3,(H,25,26)/b6-3+
InChIKeyWJCUZRAEPQUAPW-ZZXKWVIFSA-N
XLogP4.32
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid (CID 22030623) is (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid is COc1cc2c(Oc3ccc4[nH]c(C)cc4c3)ncnc2cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid?
The InChIKey is WJCUZRAEPQUAPW-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-12-7-14-8-15(4-5-17(14)24-12)28-21-16-10-19(27-2)13(3-6-20(25)26)9-18(16)22-11-23-21/h3-11,24H,1-2H3,(H,25,26)/b6-3+.
What are the key properties of (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid?
(E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid has a molecular weight of 375.38 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methoxy-4-[(2-methyl-1H-indol-5-yl)oxy]quinazolin-7-yl]prop-2-enoic acid is sourced from PubChem (CID 22030623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).