2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid

C21H26BrNO4 — CID 68509336

IUPAC2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1
InChIInChI=1S/C21H26BrNO4/c1-21(2,3)27-20(26)14-9-10-15-16(11-14)23(12-17(24)25)19(22)18(15)13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyAYLZQFWVYCMKIY-UHFFFAOYSA-N
MW436.35 g/mol
LogP5.49
Rot. Bonds4

About 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid

2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid (PubChem CID 68509336) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid
PubChem CID68509336
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1
InChIInChI=1S/C21H26BrNO4/c1-21(2,3)27-20(26)14-9-10-15-16(11-14)23(12-17(24)25)19(22)18(15)13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3,(H,24,25)
InChIKeyAYLZQFWVYCMKIY-UHFFFAOYSA-N
XLogP5.49
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid (CID 68509336) is 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid is CC(C)(C)OC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1.
What is the InChIKey of 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid?
The InChIKey is AYLZQFWVYCMKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-21(2,3)27-20(26)14-9-10-15-16(11-14)23(12-17(24)25)19(22)18(15)13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid?
2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid has a molecular weight of 436.35 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-cyclohexyl-6-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]acetic acid is sourced from PubChem (CID 68509336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).