(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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Related Compounds

5-[(1E)-(methoxyimino)methyl]-6-[(2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646049
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058
7-(5-ethoxy-1H-indol-4-yl)-6-methylquinazoline-2,4-diamine
CID 56676461
Cediranib Maleate
CID 11226834
[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methanamine;2,2,2-trifluoroacetic acid
CID 135186043
Acetic acid;[6-[1-[(6-methoxy-3-pyridinyl)methyl]indol-5-yl]oxypyrimidin-4-yl]methanamine
CID 135186060
2-amino-4-[(2-methoxyphenyl)methylamino]-7-methyl-9H-pyrimido[4,5-b]indol-6-ol
CID 137656236
4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-6-methoxyquinazolin-7-ol
CID 135530832
US11839613, Example 271
CID 150009730
6H-Pyrido(4,3-b)carbazol-1-amine, 5,11-dimethyl-9-methoxy-, (Z)-2-butenedioate (1:1)
CID 6439908
6H-Pyrido(4,3-b)carbazol-1-amine, 5,11-dimethyl-N-ethyl-9-methoxy-, (Z)-2-butenedioate (1:1)
CID 6439909

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).