ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

C23H21BrN2O2 — CID 156631784

IUPACethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=C2CNc3ccc(Br)cc32)c1-c1ccccc1
InChIInChI=1S/C23H21BrN2O2/c1-3-28-23(27)21-14(2)26-20(22(21)15-7-5-4-6-8-15)11-16-13-25-19-10-9-17(24)12-18(16)19/h4-12,25-26H,3,13H2,1-2H3
InChIKeyIGNFEXXATMIWCN-UHFFFAOYSA-N
MW437.34 g/mol
LogP5.90
Rot. Bonds4

About ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate

ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 156631784) has the molecular formula C23H21BrN2O2 and a molecular weight of 437.34 g/mol. Its IUPAC name is ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
PubChem CID156631784
Molecular FormulaC23H21BrN2O2
Molecular Weight437.34 g/mol
Exact Mass436.08
IUPAC Nameethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=C2CNc3ccc(Br)cc32)c1-c1ccccc1
InChIInChI=1S/C23H21BrN2O2/c1-3-28-23(27)21-14(2)26-20(22(21)15-7-5-4-6-8-15)11-16-13-25-19-10-9-17(24)12-18(16)19/h4-12,25-26H,3,13H2,1-2H3
InChIKeyIGNFEXXATMIWCN-UHFFFAOYSA-N
XLogP5.90
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.34
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate (CID 156631784) is ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C=C2CNc3ccc(Br)cc32)c1-c1ccccc1.
What is the InChIKey of ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
The InChIKey is IGNFEXXATMIWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2/c1-3-28-23(27)21-14(2)26-20(22(21)15-7-5-4-6-8-15)11-16-13-25-19-10-9-17(24)12-18(16)19/h4-12,25-26H,3,13H2,1-2H3.
What are the key properties of ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 437.34 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-bromo-1,2-dihydroindol-3-ylidene)methyl]-2-methyl-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 156631784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).