2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid

C21H21N3O4 — CID 91566898

IUPAC2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid
SMILESC=CC=c1c(=CC)c(Cc2c[nH]c3ccc(OC)cc23)nn(CC(=O)O)c1=O
InChIInChI=1S/C21H21N3O4/c1-4-6-16-15(5-2)19(23-24(21(16)27)12-20(25)26)9-13-11-22-18-8-7-14(28-3)10-17(13)18/h4-8,10-11,22H,1,9,12H2,2-3H3,(H,25,26)
InChIKeyZWYABSPYGNBQBC-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.18
Rot. Bonds6

About 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid

2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid (PubChem CID 91566898) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid
PubChem CID91566898
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid
SMILESC=CC=c1c(=CC)c(Cc2c[nH]c3ccc(OC)cc23)nn(CC(=O)O)c1=O
InChIInChI=1S/C21H21N3O4/c1-4-6-16-15(5-2)19(23-24(21(16)27)12-20(25)26)9-13-11-22-18-8-7-14(28-3)10-17(13)18/h4-8,10-11,22H,1,9,12H2,2-3H3,(H,25,26)
InChIKeyZWYABSPYGNBQBC-UHFFFAOYSA-N
XLogP1.18
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(1,4-dimethylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;3-[4-(1H-indol-3-ylmethyl)-1-oxophthalazin-2-yl]propanoic acid;2-[4-[(5-methoxy-1H-indol-3-yl)methyl]-1-oxophthalazin-2-yl]acetic acid;3-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]propanoic acid;2-[4-(naphthalen-1-ylmethyl)-1-oxophthalazin-2-yl]-2-phenylacetic acid
CID 157294689
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 113209629
N-ethyl-2-(5-methoxy-1H-indol-3-yl)-N-phenylacetamide
CID 86985638
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-2,6-dione
CID 23283702
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 56763640
N-[(5-methoxy-1H-indol-3-yl)methyl]acetamide
CID 71554009
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
CID 120692677
1-benzyl-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 18947306

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid (CID 91566898) is 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid is C=CC=c1c(=CC)c(Cc2c[nH]c3ccc(OC)cc23)nn(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid?
The InChIKey is ZWYABSPYGNBQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-6-16-15(5-2)19(23-24(21(16)27)12-20(25)26)9-13-11-22-18-8-7-14(28-3)10-17(13)18/h4-8,10-11,22H,1,9,12H2,2-3H3,(H,25,26).
What are the key properties of 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid?
2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid has a molecular weight of 379.42 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethylidene-3-[(5-methoxy-1H-indol-3-yl)methyl]-6-oxo-5-prop-2-enylidenepyridazin-1-yl]acetic acid is sourced from PubChem (CID 91566898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).