3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

C21H22BrNO5 — CID 10216950

IUPAC3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O
InChIInChI=1S/C21H22BrNO5/c1-11(2)15-8-12(6-7-18(15)24)28-21-14-5-3-4-13(14)17(9-16(21)22)23-19(25)10-20(26)27/h6-9,11,24H,3-5,10H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyLMEVODFUJDFMGQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP4.97
Rot. Bonds6

About 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid

3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (PubChem CID 10216950) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
PubChem CID10216950
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O
InChIInChI=1S/C21H22BrNO5/c1-11(2)15-8-12(6-7-18(15)24)28-21-14-5-3-4-13(14)17(9-16(21)22)23-19(25)10-20(26)27/h6-9,11,24H,3-5,10H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyLMEVODFUJDFMGQ-UHFFFAOYSA-N
XLogP4.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid (CID 10216950) is 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O.
What is the InChIKey of 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
The InChIKey is LMEVODFUJDFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c1-11(2)15-8-12(6-7-18(15)24)28-21-14-5-3-4-13(14)17(9-16(21)22)23-19(25)10-20(26)27/h6-9,11,24H,3-5,10H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid?
3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid has a molecular weight of 448.31 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-7-(4-hydroxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-inden-4-yl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 10216950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).