3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

C26H23N5O2S — CID 22410623

IUPAC3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)c1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn(CCCN=C=S)c12
InChIInChI=1S/C26H23N5O2S/c1-30(2)21-10-5-8-17-19(14-31(24(17)21)12-6-11-27-15-34)23-22(25(32)29-26(23)33)18-13-28-20-9-4-3-7-16(18)20/h3-5,7-10,13-14,28H,6,11-12H2,1-2H3,(H,29,32,33)
InChIKeyPGYWTJLPZQCHCV-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.25
Rot. Bonds7

About 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione

3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22410623) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22410623
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
SMILESCN(C)c1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn(CCCN=C=S)c12
InChIInChI=1S/C26H23N5O2S/c1-30(2)21-10-5-8-17-19(14-31(24(17)21)12-6-11-27-15-34)23-22(25(32)29-26(23)33)18-13-28-20-9-4-3-7-16(18)20/h3-5,7-10,13-14,28H,6,11-12H2,1-2H3,(H,29,32,33)
InChIKeyPGYWTJLPZQCHCV-UHFFFAOYSA-N
XLogP4.25
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[5-hydroxy-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410190
3-[5-bromo-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409607
3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
CID 22409601
3-(1H-indol-3-yl)-4-[6-(3-isothiocyanatopropyl)-[1,3]dioxolo[4,5-e]indol-8-yl]pyrrole-2,5-dione
CID 22410576
3-[1-(2-aminoethyl)-4-(dimethylamino)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409286
3-[7-(dimethylamino)-1-(2-hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22410318
3-[1-[3-(dimethylamino)propyl]-6,7-dimethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409410
3-[7-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22410208
3-(1H-indol-3-yl)-4-[1-[3-(methylamino)propyl]-7-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
CID 22410411
2-[3-[7-fluoro-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]-1-nitroguanidine
CID 22409369
3-[1-[3-(diethylamino)propyl]-7-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409374
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314

Frequently Asked Questions

What is the IUPAC name of 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione (CID 22410623) is 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is CN(C)c1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)cn(CCCN=C=S)c12.
What is the InChIKey of 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is PGYWTJLPZQCHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-30(2)21-10-5-8-17-19(14-31(24(17)21)12-6-11-27-15-34)23-22(25(32)29-26(23)33)18-13-28-20-9-4-3-7-16(18)20/h3-5,7-10,13-14,28H,6,11-12H2,1-2H3,(H,29,32,33).
What are the key properties of 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione?
3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 469.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(dimethylamino)-1-(3-isothiocyanatopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22410623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).