2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid

C23H26N2O4 — CID 23642255

IUPAC2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid
SMILESCc1ccc(NC(=O)C(=O)O)c2cc(C)n(Cc3ccc(O)c(CC(C)C)c3)c12
InChIInChI=1S/C23H26N2O4/c1-13(2)9-17-11-16(6-8-20(17)26)12-25-15(4)10-18-19(24-22(27)23(28)29)7-5-14(3)21(18)25/h5-8,10-11,13,26H,9,12H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyQTCYKHQXYVFOQQ-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.23
Rot. Bonds5

About 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid

2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid (PubChem CID 23642255) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid
PubChem CID23642255
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid
SMILESCc1ccc(NC(=O)C(=O)O)c2cc(C)n(Cc3ccc(O)c(CC(C)C)c3)c12
InChIInChI=1S/C23H26N2O4/c1-13(2)9-17-11-16(6-8-20(17)26)12-25-15(4)10-18-19(24-22(27)23(28)29)7-5-14(3)21(18)25/h5-8,10-11,13,26H,9,12H2,1-4H3,(H,24,27)(H,28,29)
InChIKeyQTCYKHQXYVFOQQ-UHFFFAOYSA-N
XLogP4.23
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid (CID 23642255) is 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid is Cc1ccc(NC(=O)C(=O)O)c2cc(C)n(Cc3ccc(O)c(CC(C)C)c3)c12.
What is the InChIKey of 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid?
The InChIKey is QTCYKHQXYVFOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-13(2)9-17-11-16(6-8-20(17)26)12-25-15(4)10-18-19(24-22(27)23(28)29)7-5-14(3)21(18)25/h5-8,10-11,13,26H,9,12H2,1-4H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid?
2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid has a molecular weight of 394.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2,7-dimethylindol-4-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 23642255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).