3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione

C42H33N5O3S — CID 138115777

IUPAC3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2C
InChIInChI=1S/C42H33N5O3S/c1-24-20-31(26(3)51-24)39-40(38-25(2)46(4)37-17-16-30(50-5)23-32(37)38)42(49)47(41(39)48)29-14-12-27(13-15-29)28-21-35(33-10-6-8-18-43-33)45-36(22-28)34-11-7-9-19-44-34/h6-23H,1-5H3
InChIKeyWNGHAHRHYSMJRT-UHFFFAOYSA-N
MW687.83 g/mol
LogP8.84
Rot. Bonds7

About 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione

3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione (PubChem CID 138115777) has the molecular formula C42H33N5O3S and a molecular weight of 687.83 g/mol. Its IUPAC name is 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione
PubChem CID138115777
Molecular FormulaC42H33N5O3S
Molecular Weight687.83 g/mol
Exact Mass687.23
IUPAC Name3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2C
InChIInChI=1S/C42H33N5O3S/c1-24-20-31(26(3)51-24)39-40(38-25(2)46(4)37-17-16-30(50-5)23-32(37)38)42(49)47(41(39)48)29-14-12-27(13-15-29)28-21-35(33-10-6-8-18-43-33)45-36(22-28)34-11-7-9-19-44-34/h6-23H,1-5H3
InChIKeyWNGHAHRHYSMJRT-UHFFFAOYSA-N
XLogP8.84
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione with MolForge

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Related Compounds

3-(1-Benzyl-2-methyl-5-methoxy-1h-indol-3-yl)-4-(2,5-dimethylthiophen-3-yl)furan-2,5-dione
CID 132427225
3-(5-Fluoro-1-benzothiophen-3-yl)-4-(6-fluoro-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
CID 177060184
3-(5-Methoxy-1,2-dimethyl-1h-indol-3-yl)-1-(9h-fluoren-2-yl)-4-(thiophen-3-yl)-1h-pyrrole-2,5-dione
CID 129757798
3-(5-Methoxy-1,2-dimethyl-1h-indol-3-yl)-4-thienyl-1h-pyrrole-2,5-dione
CID 129758034
2-Benzyl-6-({2-[3-(1-benzyl-2-methyl-5-methoxy-1h-indol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl]ethyl}amino)-1hbenzo[de]isoquinoline-1,3(2h)-dione
CID 132427234
2-Benzyl-6-({2-[3-(1-benzyl-5-methoxy-2-methyl-1h-indol-3-yl)-2,5-dioxo-4-(thiophen-3-yl)-2,5-dihydro-1h-pyrrol-1-yl]ethyl}amino)-1h-benzo[de]-isoquinoline-1,3(2h)-dione
CID 132427422
1-(1-Benzothiophen-2-yl)-2-(5-methoxy-1-methylindol-3-yl)ethane-1,2-dione
CID 135028923
1-(4-([2,2':6',2''-Terpyridin]-4'-yl)benzyl)-3-(2,5-dimethylthiophen-3-yl)-4-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 138115779
1-(4-([2,2':6',2''-Terpyridin]-4'-yl)benzyl)-3-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)-4-(2,5-dimethylthiophen-3-yl)-1H-pyrrole-2,5-dione
CID 138115784
5-N-[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-2-N-[(S)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]thiophene-2,5-dicarboxamide
CID 146164832
3-[1-[(4-Fluorophenyl)methyl]indol-3-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 3360849
8-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylthieno[3,2-c]quinoline-2-carboxamide
CID 27375628

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione (CID 138115777) is 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione is COc1ccc2c(c1)c(C1=C(c3cc(C)sc3C)C(=O)N(c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)C1=O)c(C)n2C.
What is the InChIKey of 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is WNGHAHRHYSMJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N5O3S/c1-24-20-31(26(3)51-24)39-40(38-25(2)46(4)37-17-16-30(50-5)23-32(37)38)42(49)47(41(39)48)29-14-12-27(13-15-29)28-21-35(33-10-6-8-18-43-33)45-36(22-28)34-11-7-9-19-44-34/h6-23H,1-5H3.
What are the key properties of 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione?
3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 687.83 g/mol, XLogP of 8.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylthiophen-3-yl)-1-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4-(5-methoxy-1,2-dimethylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 138115777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).