ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

C20H19BrClNO3 — CID 68696654

IUPACethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc(Br)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H19BrClNO3/c1-4-25-20(24)19-18(22)16-11-13(21)5-10-17(16)23(19)14-6-8-15(9-7-14)26-12(2)3/h5-12H,4H2,1-3H3
InChIKeyXDRKEIJQBUBZNL-UHFFFAOYSA-N
MW436.73 g/mol
LogP6.01
Rot. Bonds5

About ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate

ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (PubChem CID 68696654) has the molecular formula C20H19BrClNO3 and a molecular weight of 436.73 g/mol. Its IUPAC name is ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
PubChem CID68696654
Molecular FormulaC20H19BrClNO3
Molecular Weight436.73 g/mol
Exact Mass435.02
IUPAC Nameethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc(Br)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H19BrClNO3/c1-4-25-20(24)19-18(22)16-11-13(21)5-10-17(16)23(19)14-6-8-15(9-7-14)26-12(2)3/h5-12H,4H2,1-3H3
InChIKeyXDRKEIJQBUBZNL-UHFFFAOYSA-N
XLogP6.01
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate (CID 68696654) is ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is CCOC(=O)c1c(Cl)c2cc(Br)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
The InChIKey is XDRKEIJQBUBZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO3/c1-4-25-20(24)19-18(22)16-11-13(21)5-10-17(16)23(19)14-6-8-15(9-7-14)26-12(2)3/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate?
ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate has a molecular weight of 436.73 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate is sourced from PubChem (CID 68696654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).