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

C22H25NO4 — CID 118726609

IUPAC2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc12
InChIInChI=1S/C22H25NO4/c1-13(2)18-8-16(5-6-20(18)24)11-23-10-15(4)19-9-17(27-12-21(25)26)7-14(3)22(19)23/h5-10,13,24H,11-12H2,1-4H3,(H,25,26)
InChIKeyHOXBAMMKYXXSDU-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.60
Rot. Bonds6

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

2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid (PubChem CID 118726609) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid
PubChem CID118726609
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc12
InChIInChI=1S/C22H25NO4/c1-13(2)18-8-16(5-6-20(18)24)11-23-10-15(4)19-9-17(27-12-21(25)26)7-14(3)22(19)23/h5-10,13,24H,11-12H2,1-4H3,(H,25,26)
InChIKeyHOXBAMMKYXXSDU-UHFFFAOYSA-N
XLogP4.60
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Zindoxifene
CID 65645
[(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
(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-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-7-methylindol-5-yl]oxyacetic acid
CID 118726605
2-[7-Chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid
CID 118726606
2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2,7-dimethylindol-5-yl]oxyacetic acid
CID 118726607
2-[7-Chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-5-yl]oxyacetic acid
CID 118726608
2-[7-Chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726610
2-[1-[(3-Tert-butyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
CID 118726611

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid (CID 118726609) is 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid is Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(C)cc(OCC(=O)O)cc12.
What is the InChIKey of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid?
The InChIKey is HOXBAMMKYXXSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-13(2)18-8-16(5-6-20(18)24)11-23-10-15(4)19-9-17(27-12-21(25)26)7-14(3)22(19)23/h5-10,13,24H,11-12H2,1-4H3,(H,25,26).
What are the key properties of 2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid?
2-[1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,7-dimethylindol-5-yl]oxyacetic acid has a molecular weight of 367.45 g/mol, XLogP of 4.60, 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]-3,7-dimethylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).