2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid

C20H20N4O3 — CID 138626522

IUPAC2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid
SMILESC=Nc1cc(C)nn1/C=C(\C)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O
InChIInChI=1S/C20H20N4O3/c1-12(9-24-19(21-4)7-13(2)22-24)15-5-6-18-16(8-15)17(14(3)25)10-23(18)11-20(26)27/h5-10H,4,11H2,1-3H3,(H,26,27)/b12-9+
InChIKeyXYFKNHDZRVVQGK-FMIVXFBMSA-N
MW364.41 g/mol
LogP3.78
Rot. Bonds6

About 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid

2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid (PubChem CID 138626522) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid
PubChem CID138626522
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid
SMILESC=Nc1cc(C)nn1/C=C(\C)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O
InChIInChI=1S/C20H20N4O3/c1-12(9-24-19(21-4)7-13(2)22-24)15-5-6-18-16(8-15)17(14(3)25)10-23(18)11-20(26)27/h5-10H,4,11H2,1-3H3,(H,26,27)/b12-9+
InChIKeyXYFKNHDZRVVQGK-FMIVXFBMSA-N
XLogP3.78
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
2-[3-acetyl-5-(5-chloro-6-methyl-3-pyridinyl)indol-1-yl]acetic acid
CID 126643069
2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetic acid
CID 135182770
ethyl 3-acetyl-1-ethylindole-5-carboxylate
CID 170857395
2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid
CID 130299911
1-[5-bromo-1-(2-methylprop-2-enyl)indol-3-yl]ethanone
CID 117098702
1-[5-methyl-1-[2-[(3-prop-1-en-2-yl-1-prop-2-enylindol-5-yl)methyl]prop-2-enyl]indol-3-yl]ethanone
CID 145105672
2-(3-acetyl-5-methylindol-1-yl)-N-methylacetamide
CID 117098611
3-acetyl-1-benzylindole-5-carboxamide
CID 22382729
2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindol-1-yl]acetic acid
CID 126618348
1-[1-(2,2-difluoroethyl)-5-fluoroindol-3-yl]ethanone
CID 118447216
2-[3-acetyl-6-methoxy-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetic acid
CID 126622184

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid (CID 138626522) is 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid is C=Nc1cc(C)nn1/C=C(\C)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)O.
What is the InChIKey of 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid?
The InChIKey is XYFKNHDZRVVQGK-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-12(9-24-19(21-4)7-13(2)22-24)15-5-6-18-16(8-15)17(14(3)25)10-23(18)11-20(26)27/h5-10H,4,11H2,1-3H3,(H,26,27)/b12-9+.
What are the key properties of 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid?
2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid has a molecular weight of 364.41 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-[(E)-1-[3-methyl-5-(methylideneamino)pyrazol-1-yl]prop-1-en-2-yl]indol-1-yl]acetic acid is sourced from PubChem (CID 138626522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).