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

C23H26N2O4 — CID 57486773

IUPAC3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)CC(=O)O)c2cc(C)n(Cc3ccc(O)c(C(C)C)c3)c12
InChIInChI=1S/C23H26N2O4/c1-13(2)17-10-16(6-8-20(17)26)12-25-15(4)9-18-19(7-5-14(3)23(18)25)24-21(27)11-22(28)29/h5-10,13,26H,11-12H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyGWYXHYQNILUDKF-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.55
Rot. Bonds6

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

3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid (PubChem CID 57486773) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid
PubChem CID57486773
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid
SMILESCc1ccc(NC(=O)CC(=O)O)c2cc(C)n(Cc3ccc(O)c(C(C)C)c3)c12
InChIInChI=1S/C23H26N2O4/c1-13(2)17-10-16(6-8-20(17)26)12-25-15(4)9-18-19(7-5-14(3)23(18)25)24-21(27)11-22(28)29/h5-10,13,26H,11-12H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyGWYXHYQNILUDKF-UHFFFAOYSA-N
XLogP4.55
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[3-[(4-fluorophenyl)-hydroxymethyl]-4-hydroxyphenyl]methyl]-2,7-dimethylindol-4-yl]propanamide
CID 141197678
2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid
CID 23642255
3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-4-yl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 24830834
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 2223120
2-[[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenyl]methylsulfanyl]acetic acid
CID 162522675
3-[(5-hydroxynaphthalen-1-yl)amino]-3-oxopropanoic acid
CID 62231947
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(2-propan-2-ylphenyl)acetamide
CID 108794886
2-acetamido-N-[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142200859
2-[3-bromo-4-(4-hydroxy-3-propan-2-ylphenoxy)-5-methylphenyl]acetic acid
CID 18415138
4-[(4-hydroxy-3-propan-2-ylphenyl)methoxy]-3,5-dimethylphenol
CID 174513333
3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid
CID 22662666
3-(2-hydroxyanilino)-3-oxopropanoic acid
CID 69016240

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid (CID 57486773) is 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid is Cc1ccc(NC(=O)CC(=O)O)c2cc(C)n(Cc3ccc(O)c(C(C)C)c3)c12.
What is the InChIKey of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is GWYXHYQNILUDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-13(2)17-10-16(6-8-20(17)26)12-25-15(4)9-18-19(7-5-14(3)23(18)25)24-21(27)11-22(28)29/h5-10,13,26H,11-12H2,1-4H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid?
3-[[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 394.47 g/mol, XLogP of 4.55, 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]-2,7-dimethylindol-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 57486773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).