ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate

C18H22BrNO3 — CID 633342

IUPACethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c(O)cc12
InChIInChI=1S/C18H22BrNO3/c1-3-23-18(22)17-11(2)20(12-7-5-4-6-8-12)15-10-14(19)16(21)9-13(15)17/h9-10,12,21H,3-8H2,1-2H3
InChIKeyULPISVROMYWDNB-UHFFFAOYSA-N
MW380.28 g/mol
LogP5.10
Rot. Bonds3

About ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate

ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 633342) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID633342
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Nameethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c(O)cc12
InChIInChI=1S/C18H22BrNO3/c1-3-23-18(22)17-11(2)20(12-7-5-4-6-8-12)15-10-14(19)16(21)9-13(15)17/h9-10,12,21H,3-8H2,1-2H3
InChIKeyULPISVROMYWDNB-UHFFFAOYSA-N
XLogP5.10
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate (CID 633342) is ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c(O)cc12.
What is the InChIKey of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is ULPISVROMYWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-3-23-18(22)17-11(2)20(12-7-5-4-6-8-12)15-10-14(19)16(21)9-13(15)17/h9-10,12,21H,3-8H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate?
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 380.28 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 633342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).