2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane

C28H32BrN3O3-2 — CID 157434504

IUPAC2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane
SMILESC.CCc1[nH]n(-c2ccccc2)c(=O)c1C1C([O-])C(C=C2N(C)c3ccc(Br)cc3C2(C)C)C1[O-]
InChIInChI=1S/C27H28BrN3O3.CH4/c1-5-19-22(26(34)31(29-19)16-9-7-6-8-10-16)23-24(32)17(25(23)33)14-21-27(2,3)18-13-15(28)11-12-20(18)30(21)4;/h6-14,17,23-25,29H,5H2,1-4H3;1H4/q-2;
InChIKeyMGLNOURCKGOKPU-UHFFFAOYSA-N
MW538.49 g/mol
LogP3.61
Rot. Bonds4

About 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane

2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane (PubChem CID 157434504) has the molecular formula C28H32BrN3O3-2 and a molecular weight of 538.49 g/mol. Its IUPAC name is 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane.

Molecular Properties

Compound Name2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane
PubChem CID157434504
Molecular FormulaC28H32BrN3O3-2
Molecular Weight538.49 g/mol
Exact Mass537.16
IUPAC Name2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane
SMILESC.CCc1[nH]n(-c2ccccc2)c(=O)c1C1C([O-])C(C=C2N(C)c3ccc(Br)cc3C2(C)C)C1[O-]
InChIInChI=1S/C27H28BrN3O3.CH4/c1-5-19-22(26(34)31(29-19)16-9-7-6-8-10-16)23-24(32)17(25(23)33)14-21-27(2,3)18-13-15(28)11-12-20(18)30(21)4;/h6-14,17,23-25,29H,5H2,1-4H3;1H4/q-2;
InChIKeyMGLNOURCKGOKPU-UHFFFAOYSA-N
XLogP3.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,3-dibenzyl-1-methylindol-2-ylidene)methyl]-4-[3-oxo-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]cyclobutane-1,3-diolate
CID 59501924
2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutane-1,3-diolate
CID 15508580
4-[3-[(5-chloro-1,3,3-trimethylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-methyl-5-phenyl-1H-pyrazol-3-one
CID 59088288
4-[3-[(1,3-dimethyl-3-phenylindol-2-ylidene)methyl]-2,4-dihydroxycyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 59501905
4-amino-2-(4-bromophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995200
4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59088299
4-oxo-2,5-bis[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopentane-1,3-diolate
CID 140604004
(3R)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045540
(3S)-5-bromo-3-hydroxy-1-methyl-3-[(Z)-2-oxo-4-phenylbut-3-enyl]indol-2-one
CID 93045541
4-[2,4-dihydroxy-3-[(1,3,3-tribenzyl-5-methylindol-2-ylidene)methyl]cyclobutyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 59501921
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-propylpyrrole-2,5-dione
CID 4310937
(2Z)-1-(3-bromophenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 171981646

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane?
The IUPAC name of 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane (CID 157434504) is 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane.
What is the SMILES notation for 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane?
The canonical SMILES for 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane is C.CCc1[nH]n(-c2ccccc2)c(=O)c1C1C([O-])C(C=C2N(C)c3ccc(Br)cc3C2(C)C)C1[O-].
What is the InChIKey of 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane?
The InChIKey is MGLNOURCKGOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3.CH4/c1-5-19-22(26(34)31(29-19)16-9-7-6-8-10-16)23-24(32)17(25(23)33)14-21-27(2,3)18-13-15(28)11-12-20(18)30(21)4;/h6-14,17,23-25,29H,5H2,1-4H3;1H4/q-2;.
What are the key properties of 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane?
2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane has a molecular weight of 538.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)cyclobutane-1,3-diolate;methane is sourced from PubChem (CID 157434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).