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

C20H20ClNO4 — CID 118726606

IUPAC2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid
SMILESCC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c32)ccc1O
InChIInChI=1S/C20H20ClNO4/c1-12(2)16-7-13(3-4-18(16)23)10-22-6-5-14-8-15(26-11-19(24)25)9-17(21)20(14)22/h3-9,12,23H,10-11H2,1-2H3,(H,24,25)
InChIKeyRBHIMHLGJJQJIH-UHFFFAOYSA-N
MW373.84 g/mol
LogP4.64
Rot. Bonds6

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

2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid (PubChem CID 118726606) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid
PubChem CID118726606
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid
SMILESCC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c32)ccc1O
InChIInChI=1S/C20H20ClNO4/c1-12(2)16-7-13(3-4-18(16)23)10-22-6-5-14-8-15(26-11-19(24)25)9-17(21)20(14)22/h3-9,12,23H,10-11H2,1-2H3,(H,24,25)
InChIKeyRBHIMHLGJJQJIH-UHFFFAOYSA-N
XLogP4.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 54.64
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]indol-5-yl]oxyacetic acid?
The IUPAC name of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid (CID 118726606) is 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid is CC(C)c1cc(Cn2ccc3cc(OCC(=O)O)cc(Cl)c32)ccc1O.
What is the InChIKey of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid?
The InChIKey is RBHIMHLGJJQJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-12(2)16-7-13(3-4-18(16)23)10-22-6-5-14-8-15(26-11-19(24)25)9-17(21)20(14)22/h3-9,12,23H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid?
2-[7-chloro-1-[(4-hydroxy-3-propan-2-ylphenyl)methyl]indol-5-yl]oxyacetic acid has a molecular weight of 373.84 g/mol, XLogP of 4.64, 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]indol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).