4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid

C24H28N2O4 — CID 139794668

IUPAC4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESCc1cc(-c2[nH]c3ccc(NC(=O)CCC(=O)O)cc3c2C)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28N2O4/c1-13-10-15(11-18(23(13)30)24(3,4)5)22-14(2)17-12-16(6-7-19(17)26-22)25-20(27)8-9-21(28)29/h6-7,10-12,26,30H,8-9H2,1-5H3,(H,25,27)(H,28,29)
InChIKeyBYPJFGINXBADEP-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.26
Rot. Bonds5

About 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid

4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid (PubChem CID 139794668) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid
PubChem CID139794668
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid
SMILESCc1cc(-c2[nH]c3ccc(NC(=O)CCC(=O)O)cc3c2C)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H28N2O4/c1-13-10-15(11-18(23(13)30)24(3,4)5)22-14(2)17-12-16(6-7-19(17)26-22)25-20(27)8-9-21(28)29/h6-7,10-12,26,30H,8-9H2,1-5H3,(H,25,27)(H,28,29)
InChIKeyBYPJFGINXBADEP-UHFFFAOYSA-N
XLogP5.26
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]acetamide
CID 139794656
N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-phenylsulfanyl-1H-indol-5-yl]acetamide
CID 139794676
N-[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1H-indol-5-yl]acetamide
CID 139794666
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635
3-[5-fluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(4-methyl-3-sulfamoylphenyl)propanamide
CID 25496772
3-(3,5-ditert-butyl-4-methylphenyl)-N-(4-hydroxy-3-methylphenyl)propanamide
CID 58729892
4-(3-hydroxy-2,4-dimethylanilino)-4-oxobutanoic acid
CID 54868294
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
4-(1H-indol-5-ylamino)-4-oxobutanoic acid
CID 54867490
4-[4-[4-(3-carboxypropanoylamino)phenyl]anilino]-4-oxobutanoic acid
CID 18877617
N-(3-tert-butyl-4-hydroxyphenyl)nonanamide
CID 21290138
N-(3-tert-butyl-4-hydroxyphenyl)octadecanamide
CID 21290134

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid (CID 139794668) is 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid is Cc1cc(-c2[nH]c3ccc(NC(=O)CCC(=O)O)cc3c2C)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid?
The InChIKey is BYPJFGINXBADEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-13-10-15(11-18(23(13)30)24(3,4)5)22-14(2)17-12-16(6-7-19(17)26-22)25-20(27)8-9-21(28)29/h6-7,10-12,26,30H,8-9H2,1-5H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid?
4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid has a molecular weight of 408.50 g/mol, XLogP of 5.26, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-3-methyl-1H-indol-5-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139794668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).