ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C18H23BrN2O3 — CID 1124516

IUPACethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C18H23BrN2O3/c1-4-24-18(22)17-12-9-16(23-3)13(19)10-14(12)20(2)15(17)11-21-7-5-6-8-21/h9-10H,4-8,11H2,1-3H3
InChIKeyYXXWJBPMOQLGCR-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.72
Rot. Bonds5

About ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 1124516) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID1124516
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Nameethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)n(C)c2cc(Br)c(OC)cc12
InChIInChI=1S/C18H23BrN2O3/c1-4-24-18(22)17-12-9-16(23-3)13(19)10-14(12)20(2)15(17)11-21-7-5-6-8-21/h9-10H,4-8,11H2,1-3H3
InChIKeyYXXWJBPMOQLGCR-UHFFFAOYSA-N
XLogP3.72
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 1124516) is ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CN2CCCC2)n(C)c2cc(Br)c(OC)cc12.
What is the InChIKey of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is YXXWJBPMOQLGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-4-24-18(22)17-12-9-16(23-3)13(19)10-14(12)20(2)15(17)11-21-7-5-6-8-21/h9-10H,4-8,11H2,1-3H3.
What are the key properties of ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 1124516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).