3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

C24H21N5O3S — CID 22409723

IUPAC3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(O)cccc21
InChIInChI=1S/C24H21N5O3S/c25-24(26)33-10-4-9-29-12-15(19-17(29)7-3-8-18(19)30)21-20(22(31)28-23(21)32)14-11-27-16-6-2-1-5-13(14)16/h1-3,5-8,11-12,27,30H,4,9-10H2,(H3,25,26)(H,28,31,32)
InChIKeyKDUJPIZOYFTBFY-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.41
Rot. Bonds6

About 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate (PubChem CID 22409723) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
PubChem CID22409723
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(O)cccc21
InChIInChI=1S/C24H21N5O3S/c25-24(26)33-10-4-9-29-12-15(19-17(29)7-3-8-18(19)30)21-20(22(31)28-23(21)32)14-11-27-16-6-2-1-5-13(14)16/h1-3,5-8,11-12,27,30H,4,9-10H2,(H3,25,26)(H,28,31,32)
InChIKeyKDUJPIZOYFTBFY-UHFFFAOYSA-N
XLogP3.41
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.41
H-Bond Donors ≤ 55
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409935
3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409561
3-[7-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22410208
3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22409414
3-[4-hydroxy-1-(3-hydroxypropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409658
3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22410276
3-[7-[4-(5H-[1,3]dioxolo[4,5-f]indol-7-yl)-2,5-dioxopyrrol-3-yl]-[1,3]dioxolo[4,5-f]indol-5-yl]propyl carbamimidothioate
CID 18947181
3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 16760314
3-[1-(2-aminoethyl)-4-(dimethylamino)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 22409286
3-(1H-indol-3-yl)-4-[1-(3-isothiocyanatopropyl)-4-(trifluoromethyl)indol-3-yl]pyrrole-2,5-dione
CID 22409601
3-[3-(4-indol-1-yl-2,5-dioxopyrrol-3-yl)indol-1-yl]propyl carbamimidothioate
CID 11539518
3-[3-[2-(1-methylindol-3-yl)-3,5-dioxocyclopenten-1-yl]indol-1-yl]propyl carbamimidothioate
CID 58289117

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
The IUPAC name of 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate (CID 22409723) is 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate.
What is the SMILES notation for 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
The canonical SMILES for 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate is [H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(O)cccc21.
What is the InChIKey of 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
The InChIKey is KDUJPIZOYFTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c25-24(26)33-10-4-9-29-12-15(19-17(29)7-3-8-18(19)30)21-20(22(31)28-23(21)32)14-11-27-16-6-2-1-5-13(14)16/h1-3,5-8,11-12,27,30H,4,9-10H2,(H3,25,26)(H,28,31,32).
What are the key properties of 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate?
3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate has a molecular weight of 459.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate is sourced from PubChem (CID 22409723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).