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

C21H22ClNO4 — CID 118726610

IUPAC2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(Cl)cc(OCC(=O)O)cc12
InChIInChI=1S/C21H22ClNO4/c1-12(2)16-6-14(4-5-19(16)24)10-23-9-13(3)17-7-15(27-11-20(25)26)8-18(22)21(17)23/h4-9,12,24H,10-11H2,1-3H3,(H,25,26)
InChIKeySTVZWNXXTLIUCO-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.94
Rot. Bonds6

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

2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (PubChem CID 118726610) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
PubChem CID118726610
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(Cl)cc(OCC(=O)O)cc12
InChIInChI=1S/C21H22ClNO4/c1-12(2)16-6-14(4-5-19(16)24)10-23-9-13(3)17-7-15(27-11-20(25)26)8-18(22)21(17)23/h4-9,12,24H,10-11H2,1-3H3,(H,25,26)
InChIKeySTVZWNXXTLIUCO-UHFFFAOYSA-N
XLogP4.94
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (CID 118726610) is 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is Cc1cn(Cc2ccc(O)c(C(C)C)c2)c2c(Cl)cc(OCC(=O)O)cc12.
What is the InChIKey of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The InChIKey is STVZWNXXTLIUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-12(2)16-6-14(4-5-19(16)24)10-23-9-13(3)17-7-15(27-11-20(25)26)8-18(22)21(17)23/h4-9,12,24H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid has a molecular weight of 387.86 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).