2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid

C21H23NO4 — CID 118726605

IUPAC2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)cc2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIInChI=1S/C21H23NO4/c1-13(2)18-9-15(4-5-19(18)23)11-22-7-6-16-10-17(26-12-20(24)25)8-14(3)21(16)22/h4-10,13,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyFFXFRSBACWMSRN-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.29
Rot. Bonds6

About 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid

2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid (PubChem CID 118726605) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
PubChem CID118726605
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
SMILESCc1cc(OCC(=O)O)cc2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIInChI=1S/C21H23NO4/c1-13(2)18-9-15(4-5-19(18)23)11-22-7-6-16-10-17(26-12-20(24)25)8-14(3)21(16)22/h4-10,13,23H,11-12H2,1-3H3,(H,24,25)
InChIKeyFFXFRSBACWMSRN-UHFFFAOYSA-N
XLogP4.29
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Bazedoxifene Acetate
CID 154256
Zindoxifene
CID 65645
N-Methyl-5-benzyloxyindole
CID 259196
5-Methoxy DMT oxalate
CID 9944443
[(1-{3-[(6-Benzoyl-1-Propyl-2-Naphthyl)oxy]propyl}-1h-Indol-5-Yl)oxy]acetic Acid
CID 16090857
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
2-[(1S)-5-{3-[(1-methyl-4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776391
4-(3-Isopropyl-1H-indol-5-yloxy)-3,5-bis-trifluoromethylphenylacetic acid
CID 9803551
[2-(1-Benzyl-5-methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine
CID 3028929
(S)-2-{3-[1-(4-Methoxy-phenyl)-2-methyl-5-trifluoromethoxy-1H-indol-3-ylmethyl]-phenoxy}-propionic acid
CID 44399778
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726604
2-[7-Chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid
CID 118726606

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid (CID 118726605) is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid is Cc1cc(OCC(=O)O)cc2ccn(Cc3ccc(O)c(C(C)C)c3)c12.
What is the InChIKey of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid?
The InChIKey is FFXFRSBACWMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)18-9-15(4-5-19(18)23)11-22-7-6-16-10-17(26-12-20(24)25)8-14(3)21(16)22/h4-10,13,23H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid?
2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid has a molecular weight of 353.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).