methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

C19H15Br2ClN2O5 — CID 57271491

IUPACmethyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(Cl)[nH]c(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)c1C(=O)OC
InChIInChI=1S/C19H15Br2ClN2O5/c1-7-10(20)6-11(21)16-14(7)9(18(26)24-16)4-12-15(19(27)29-3)8(17(22)23-12)5-13(25)28-2/h4,6,23H,5H2,1-3H3,(H,24,26)
InChIKeyZJUZBFCWFDTOLD-UHFFFAOYSA-N
MW546.60 g/mol
LogP4.50
Rot. Bonds4

About methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate

methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate (PubChem CID 57271491) has the molecular formula C19H15Br2ClN2O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
PubChem CID57271491
Molecular FormulaC19H15Br2ClN2O5
Molecular Weight546.60 g/mol
Exact Mass543.90
IUPAC Namemethyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1c(Cl)[nH]c(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)c1C(=O)OC
InChIInChI=1S/C19H15Br2ClN2O5/c1-7-10(20)6-11(21)16-14(7)9(18(26)24-16)4-12-15(19(27)29-3)8(17(22)23-12)5-13(25)28-2/h4,6,23H,5H2,1-3H3,(H,24,26)
InChIKeyZJUZBFCWFDTOLD-UHFFFAOYSA-N
XLogP4.50
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate (CID 57271491) is methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate is COC(=O)Cc1c(Cl)[nH]c(C=C2C(=O)Nc3c(Br)cc(Br)c(C)c32)c1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is ZJUZBFCWFDTOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2ClN2O5/c1-7-10(20)6-11(21)16-14(7)9(18(26)24-16)4-12-15(19(27)29-3)8(17(22)23-12)5-13(25)28-2/h4,6,23H,5H2,1-3H3,(H,24,26).
What are the key properties of methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate?
methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 546.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(5,7-dibromo-4-methyl-2-oxo-1H-indol-3-ylidene)methyl]-4-(2-methoxy-2-oxoethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 57271491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).