ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate

C22H22BrClN2O2 — CID 155376983

IUPACethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O2/c1-2-28-22(27)21-17(14-25-10-6-7-11-25)16-12-18(23)19(24)13-20(16)26(21)15-8-4-3-5-9-15/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3
InChIKeySEUKRDLWCSALKH-UHFFFAOYSA-N
MW461.79 g/mol
LogP5.82
Rot. Bonds5

About ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate

ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate (PubChem CID 155376983) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate
PubChem CID155376983
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC Nameethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(CN2CCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O2/c1-2-28-22(27)21-17(14-25-10-6-7-11-25)16-12-18(23)19(24)13-20(16)26(21)15-8-4-3-5-9-15/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3
InChIKeySEUKRDLWCSALKH-UHFFFAOYSA-N
XLogP5.82
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate (CID 155376983) is ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate is CCOC(=O)c1c(CN2CCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate?
The InChIKey is SEUKRDLWCSALKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2/c1-2-28-22(27)21-17(14-25-10-6-7-11-25)16-12-18(23)19(24)13-20(16)26(21)15-8-4-3-5-9-15/h3-5,8-9,12-13H,2,6-7,10-11,14H2,1H3.
What are the key properties of ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate?
ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate has a molecular weight of 461.79 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-6-chloro-1-phenyl-3-(pyrrolidin-1-ylmethyl)indole-2-carboxylate is sourced from PubChem (CID 155376983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).