ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate

C15H12Br2N2O2 — CID 73356965

IUPACethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Br)c(-c2c[nH]c3ccccc23)c1Br
InChIInChI=1S/C15H12Br2N2O2/c1-2-21-15(20)13-12(16)11(14(17)19-13)9-7-18-10-6-4-3-5-8(9)10/h3-7,18-19H,2H2,1H3
InChIKeyDNSQPOPYMMJEFY-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.86
Rot. Bonds3

About ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate

ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate (PubChem CID 73356965) has the molecular formula C15H12Br2N2O2 and a molecular weight of 412.08 g/mol. Its IUPAC name is ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate
PubChem CID73356965
Molecular FormulaC15H12Br2N2O2
Molecular Weight412.08 g/mol
Exact Mass409.93
IUPAC Nameethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Br)c(-c2c[nH]c3ccccc23)c1Br
InChIInChI=1S/C15H12Br2N2O2/c1-2-21-15(20)13-12(16)11(14(17)19-13)9-7-18-10-6-4-3-5-8(9)10/h3-7,18-19H,2H2,1H3
InChIKeyDNSQPOPYMMJEFY-UHFFFAOYSA-N
XLogP4.86
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate (CID 73356965) is ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Br)c(-c2c[nH]c3ccccc23)c1Br.
What is the InChIKey of ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is DNSQPOPYMMJEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O2/c1-2-21-15(20)13-12(16)11(14(17)19-13)9-7-18-10-6-4-3-5-8(9)10/h3-7,18-19H,2H2,1H3.
What are the key properties of ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate?
ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 412.08 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dibromo-4-(1H-indol-3-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 73356965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).