ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C19H19BrN2O3 — CID 10386439

IUPACethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(Br)cc23)c(C(C)=O)c1C
InChIInChI=1S/C19H19BrN2O3/c1-4-25-19(24)18-10(2)17(11(3)23)16(22-18)7-12-9-21-15-6-5-13(20)8-14(12)15/h5-6,8-9,21-22H,4,7H2,1-3H3
InChIKeyUENZEYPEIMRBLT-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.54
Rot. Bonds5

About ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 10386439) has the molecular formula C19H19BrN2O3 and a molecular weight of 403.28 g/mol. Its IUPAC name is ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID10386439
Molecular FormulaC19H19BrN2O3
Molecular Weight403.28 g/mol
Exact Mass402.06
IUPAC Nameethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(Br)cc23)c(C(C)=O)c1C
InChIInChI=1S/C19H19BrN2O3/c1-4-25-19(24)18-10(2)17(11(3)23)16(22-18)7-12-9-21-15-6-5-13(20)8-14(12)15/h5-6,8-9,21-22H,4,7H2,1-3H3
InChIKeyUENZEYPEIMRBLT-UHFFFAOYSA-N
XLogP4.54
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 10386439) is ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2c[nH]c3ccc(Br)cc23)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is UENZEYPEIMRBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3/c1-4-25-19(24)18-10(2)17(11(3)23)16(22-18)7-12-9-21-15-6-5-13(20)8-14(12)15/h5-6,8-9,21-22H,4,7H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 403.28 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-[(5-bromo-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10386439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).