2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid

C18H20BrNO4 — CID 21105285

IUPAC2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1
InChIInChI=1S/C18H20BrNO4/c1-24-18(23)12-7-8-13-14(9-12)20(10-15(21)22)17(19)16(13)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,21,22)
InChIKeyXACPJWSASCMAJC-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.32
Rot. Bonds4

About 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid

2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid (PubChem CID 21105285) has the molecular formula C18H20BrNO4 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid
PubChem CID21105285
Molecular FormulaC18H20BrNO4
Molecular Weight394.27 g/mol
Exact Mass393.06
IUPAC Name2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1
InChIInChI=1S/C18H20BrNO4/c1-24-18(23)12-7-8-13-14(9-12)20(10-15(21)22)17(19)16(13)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,21,22)
InChIKeyXACPJWSASCMAJC-UHFFFAOYSA-N
XLogP4.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.32
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-methoxycarbonylindol-1-yl)acetic acid?
The IUPAC name of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid (CID 21105285) is 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid.
What is the SMILES notation for 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid?
The canonical SMILES for 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(=O)O)c2c1.
What is the InChIKey of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid?
The InChIKey is XACPJWSASCMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4/c1-24-18(23)12-7-8-13-14(9-12)20(10-15(21)22)17(19)16(13)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,21,22).
What are the key properties of 2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid?
2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid has a molecular weight of 394.27 g/mol, XLogP of 4.32, 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-methoxycarbonylindol-1-yl)acetic acid is sourced from PubChem (CID 21105285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).