3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione

C28H25N5O2S — CID 10185160

IUPAC3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H25N5O2S/c1-31(2)14-8-15-33-22-12-6-4-10-19(22)26(30-33)25-24(27(34)29-28(25)35)20-17-32(23-13-7-16-36-23)21-11-5-3-9-18(20)21/h3-7,9-13,16-17H,8,14-15H2,1-2H3,(H,29,34,35)
InChIKeyWPSBCJTXGDVGAZ-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.56
Rot. Bonds7

About 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione

3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione (PubChem CID 10185160) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione
PubChem CID10185160
Molecular FormulaC28H25N5O2S
Molecular Weight495.61 g/mol
Exact Mass495.17
IUPAC Name3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C28H25N5O2S/c1-31(2)14-8-15-33-22-12-6-4-10-19(22)26(30-33)25-24(27(34)29-28(25)35)20-17-32(23-13-7-16-36-23)21-11-5-3-9-18(20)21/h3-7,9-13,16-17H,8,14-15H2,1-2H3,(H,29,34,35)
InChIKeyWPSBCJTXGDVGAZ-UHFFFAOYSA-N
XLogP4.56
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bisindolylmaleimide IX
CID 5083
3-(1-benzothiophen-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327663
3-(1-methyl-1H-indol-3-yl)-4-(thiophen-2-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327668
3-(1-methyl-1H-indol-3-yl)-4-[1-methyl-5-(methylsulfanyl)-1H-indol-3-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327676
3-(1-methyl-1H-indol-3-yl)-4-[1-methyl-2-(methylsulfanyl)-1H-indol-3-yl]-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327699
Bisindolylmaleimide deriv. 58
CID 5327700
[(5-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}pentyl)sulfanyl]methanimidamide
CID 5327939
Maleimide derivative, 5
CID 10477747
[(2-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}ethyl)sulfanyl]methanimidamide
CID 5327937
[(4-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}butyl)sulfanyl]methanimidamide
CID 5327938
Maleimide derivative, 4
CID 22592015
Bisindolylmaleimide deriv. 35
CID 5327677

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione (CID 10185160) is 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione is CN(C)CCCn1nc(C2=C(c3cn(-c4cccs4)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is WPSBCJTXGDVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-31(2)14-8-15-33-22-12-6-4-10-19(22)26(30-33)25-24(27(34)29-28(25)35)20-17-32(23-13-7-16-36-23)21-11-5-3-9-18(20)21/h3-7,9-13,16-17H,8,14-15H2,1-2H3,(H,29,34,35).
What are the key properties of 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione?
3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 495.61 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-thiophen-2-ylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10185160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).