ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate

C18H14BrCl2NO2 — CID 22311024

IUPACethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14BrCl2NO2/c1-2-24-18(23)17-9-12-13(19)4-3-5-16(12)22(17)10-11-6-7-14(20)15(21)8-11/h3-9H,2,10H2,1H3
InChIKeyBEHNTSVSQMORFR-UHFFFAOYSA-N
MW427.13 g/mol
LogP5.94
Rot. Bonds4

About ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate

ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate (PubChem CID 22311024) has the molecular formula C18H14BrCl2NO2 and a molecular weight of 427.13 g/mol. Its IUPAC name is ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
PubChem CID22311024
Molecular FormulaC18H14BrCl2NO2
Molecular Weight427.13 g/mol
Exact Mass424.96
IUPAC Nameethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2c(Br)cccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14BrCl2NO2/c1-2-24-18(23)17-9-12-13(19)4-3-5-16(12)22(17)10-11-6-7-14(20)15(21)8-11/h3-9H,2,10H2,1H3
InChIKeyBEHNTSVSQMORFR-UHFFFAOYSA-N
XLogP5.94
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.13
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate (CID 22311024) is ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate is CCOC(=O)c1cc2c(Br)cccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The InChIKey is BEHNTSVSQMORFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2NO2/c1-2-24-18(23)17-9-12-13(19)4-3-5-16(12)22(17)10-11-6-7-14(20)15(21)8-11/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate has a molecular weight of 427.13 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 22311024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).