4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C30H25N3O5 — CID 18724931

IUPAC4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOC(=O)C(C)n1c(-c2ccccc2)c(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c2ccccc21
InChIInChI=1S/C30H25N3O5/c1-18-24(28(34)33(31-18)22-15-13-21(14-16-22)29(35)36)17-25-23-11-7-8-12-26(23)32(19(2)30(37)38-3)27(25)20-9-5-4-6-10-20/h4-17,19H,1-3H3,(H,35,36)/b24-17-
InChIKeyAVBWUZSTMBHEFY-ULJHMMPZSA-N
MW507.55 g/mol
LogP5.55
Rot. Bonds6

About 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 18724931) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID18724931
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCOC(=O)C(C)n1c(-c2ccccc2)c(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c2ccccc21
InChIInChI=1S/C30H25N3O5/c1-18-24(28(34)33(31-18)22-15-13-21(14-16-22)29(35)36)17-25-23-11-7-8-12-26(23)32(19(2)30(37)38-3)27(25)20-9-5-4-6-10-20/h4-17,19H,1-3H3,(H,35,36)/b24-17-
InChIKeyAVBWUZSTMBHEFY-ULJHMMPZSA-N
XLogP5.55
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 91132197
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
3-[(4Z)-3-methyl-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]pyrazol-1-yl]benzoic acid
CID 50885062
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
4-[(4Z)-4-[[5-[bis(2-methoxyethyl)amino]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59952825
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 18724931) is 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COC(=O)C(C)n1c(-c2ccccc2)c(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)c2ccccc21.
What is the InChIKey of 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is AVBWUZSTMBHEFY-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-18-24(28(34)33(31-18)22-15-13-21(14-16-22)29(35)36)17-25-23-11-7-8-12-26(23)32(19(2)30(37)38-3)27(25)20-9-5-4-6-10-20/h4-17,19H,1-3H3,(H,35,36)/b24-17-.
What are the key properties of 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 507.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 18724931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).