ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C34H29Br2N3O4 — CID 102098184

IUPACethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)C(=O)CC1(C)C
InChIInChI=1S/C34H29Br2N3O4/c1-4-43-33(42)30-28(32(41)39(37-30)24-8-6-5-7-9-24)29-31-25(27(40)19-34(29,2)3)18-26(20-10-12-21(35)13-11-20)38(31)23-16-14-22(36)15-17-23/h5-18,29,37H,4,19H2,1-3H3
InChIKeyILCHQCBWIDZMSB-UHFFFAOYSA-N
MW703.43 g/mol
LogP8.07
Rot. Bonds6

About ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 102098184) has the molecular formula C34H29Br2N3O4 and a molecular weight of 703.43 g/mol. Its IUPAC name is ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID102098184
Molecular FormulaC34H29Br2N3O4
Molecular Weight703.43 g/mol
Exact Mass701.05
IUPAC Nameethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)C(=O)CC1(C)C
InChIInChI=1S/C34H29Br2N3O4/c1-4-43-33(42)30-28(32(41)39(37-30)24-8-6-5-7-9-24)29-31-25(27(40)19-34(29,2)3)18-26(20-10-12-21(35)13-11-20)38(31)23-16-14-22(36)15-17-23/h5-18,29,37H,4,19H2,1-3H3
InChIKeyILCHQCBWIDZMSB-UHFFFAOYSA-N
XLogP8.07
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.43
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Analyze ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl] acetate
CID 139225646
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170524862
2-(4-bromophenyl)-1-(4-ethoxyphenyl)-6-phenyl-6,7-dihydro-5H-indol-4-one
CID 4073969
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
diethyl 1-(4-phenylphenyl)pyrrole-2,5-dicarboxylate
CID 10784928
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 4-(2-methoxyphenyl)-2-methyl-5-oxo-6,7-diphenyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 20559736
4-[2-(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl]benzenesulfonamide
CID 4031441
ethyl 2-hydroxy-5-[(4Z)-4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl]benzoate
CID 6524308
ethyl 2-hydroxy-5-(4-hydroxyimino-6,6-dimethyl-2-phenyl-5,7-dihydroindol-1-yl)benzoate
CID 4254783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 102098184) is ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1C1c2c(cc(-c3ccc(Br)cc3)n2-c2ccc(Br)cc2)C(=O)CC1(C)C.
What is the InChIKey of ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is ILCHQCBWIDZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Br2N3O4/c1-4-43-33(42)30-28(32(41)39(37-30)24-8-6-5-7-9-24)29-31-25(27(40)19-34(29,2)3)18-26(20-10-12-21(35)13-11-20)38(31)23-16-14-22(36)15-17-23/h5-18,29,37H,4,19H2,1-3H3.
What are the key properties of ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 703.43 g/mol, XLogP of 8.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 102098184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).