3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

C24H28N2O4 — CID 24830834

IUPAC3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIInChI=1S/C24H28N2O4/c1-14(2)18-12-16(7-9-20(18)27)13-26-11-10-17-19(8-6-15(3)21(17)26)25-22(28)24(4,5)23(29)30/h6-12,14,27H,13H2,1-5H3,(H,25,28)(H,29,30)
InChIKeyHKJWEQYVTVJSEL-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.88
Rot. Bonds6

About 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 24830834) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID24830834
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIInChI=1S/C24H28N2O4/c1-14(2)18-12-16(7-9-20(18)27)13-26-11-10-17-19(8-6-15(3)21(17)26)25-22(28)24(4,5)23(29)30/h6-12,14,27H,13H2,1-5H3,(H,25,28)(H,29,30)
InChIKeyHKJWEQYVTVJSEL-UHFFFAOYSA-N
XLogP4.88
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Related Compounds

ethyl 2,2-dimethyl-3-[[7-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]-3-oxopropanoate
CID 68841877
3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid
CID 57486773
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid
CID 23642255
N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide
CID 141197678
N-(2,4-dimethylphenyl)-2,2-dimethyl-N'-(2-propan-2-ylphenyl)propanediamide
CID 108967800
3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 104727936
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962
N,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
CID 68534477
N-benzyl-N'-(2,4-dimethylphenyl)-2,2-dimethyl-N-propan-2-ylpropanediamide
CID 108966190
4-[(4-hydroxy-3-propan-2-ylphenyl)methoxy]-3,5-dimethylphenol
CID 174513333
5-tert-butyl-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methylfuran-3-carboxamide
CID 748446

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 24830834) is 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is Cc1ccc(NC(=O)C(C)(C)C(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12.
What is the InChIKey of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is HKJWEQYVTVJSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-14(2)18-12-16(7-9-20(18)27)13-26-11-10-17-19(8-6-15(3)21(17)26)25-22(28)24(4,5)23(29)30/h6-12,14,27H,13H2,1-5H3,(H,25,28)(H,29,30).
What are the key properties of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 408.50 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 24830834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).