propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate

C18H22BrNO2 — CID 66835853

IUPACpropan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1
InChIInChI=1S/C18H22BrNO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3
InChIKeyXUTOSRNXJXEXFW-UHFFFAOYSA-N
MW364.28 g/mol
LogP5.16
Rot. Bonds3

About propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate

propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate (PubChem CID 66835853) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate
PubChem CID66835853
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Namepropan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1
InChIInChI=1S/C18H22BrNO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3
InChIKeyXUTOSRNXJXEXFW-UHFFFAOYSA-N
XLogP5.16
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.28
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate?
The IUPAC name of propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate (CID 66835853) is propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate is CC(C)OC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.
What is the InChIKey of propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate?
The InChIKey is XUTOSRNXJXEXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12/h8-12H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate?
propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate has a molecular weight of 364.28 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate is sourced from PubChem (CID 66835853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).