3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid

C25H24ClNO4 — CID 174209444

IUPAC3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid
SMILESCC(C)Oc1ccc(C2(C)c3cc(Cl)ccc3N(c3cccc(C(=O)O)c3)C2O)cc1
InChIInChI=1S/C25H24ClNO4/c1-15(2)31-20-10-7-17(8-11-20)25(3)21-14-18(26)9-12-22(21)27(24(25)30)19-6-4-5-16(13-19)23(28)29/h4-15,24,30H,1-3H3,(H,28,29)
InChIKeyULAVGIWXQFSRTJ-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.60
Rot. Bonds5

About 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid

3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid (PubChem CID 174209444) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid
PubChem CID174209444
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid
SMILESCC(C)Oc1ccc(C2(C)c3cc(Cl)ccc3N(c3cccc(C(=O)O)c3)C2O)cc1
InChIInChI=1S/C25H24ClNO4/c1-15(2)31-20-10-7-17(8-11-20)25(3)21-14-18(26)9-12-22(21)27(24(25)30)19-6-4-5-16(13-19)23(28)29/h4-15,24,30H,1-3H3,(H,28,29)
InChIKeyULAVGIWXQFSRTJ-UHFFFAOYSA-N
XLogP5.60
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid?
The IUPAC name of 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid (CID 174209444) is 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid is CC(C)Oc1ccc(C2(C)c3cc(Cl)ccc3N(c3cccc(C(=O)O)c3)C2O)cc1.
What is the InChIKey of 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid?
The InChIKey is ULAVGIWXQFSRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-15(2)31-20-10-7-17(8-11-20)25(3)21-14-18(26)9-12-22(21)27(24(25)30)19-6-4-5-16(13-19)23(28)29/h4-15,24,30H,1-3H3,(H,28,29).
What are the key properties of 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid?
3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid has a molecular weight of 437.92 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-hydroxy-3-methyl-3-(4-propan-2-yloxyphenyl)-2H-indol-1-yl]benzoic acid is sourced from PubChem (CID 174209444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).