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

C26H21N5O6S — CID 18947181

IUPAC3-[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
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4cc5c(cc34)OCO5)C(=O)NC2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C26H21N5O6S/c27-26(28)38-3-1-2-31-9-15(13-5-19-21(7-17(13)31)37-11-35-19)23-22(24(32)30-25(23)33)14-8-29-16-6-20-18(4-12(14)16)34-10-36-20/h4-9,29H,1-3,10-11H2,(H3,27,28)(H,30,32,33)
InChIKeyAJDAUMRDSQVTTK-UHFFFAOYSA-N
MW531.55 g/mol
LogP3.16
Rot. Bonds6

About 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

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 (PubChem CID 18947181) has the molecular formula C26H21N5O6S and a molecular weight of 531.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID18947181
Molecular FormulaC26H21N5O6S
Molecular Weight531.55 g/mol
Exact Mass531.12
IUPAC Name3-[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
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4cc5c(cc34)OCO5)C(=O)NC2=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C26H21N5O6S/c27-26(28)38-3-1-2-31-9-15(13-5-19-21(7-17(13)31)37-11-35-19)23-22(24(32)30-25(23)33)14-8-29-16-6-20-18(4-12(14)16)34-10-36-20/h4-9,29H,1-3,10-11H2,(H3,27,28)(H,30,32,33)
InChIKeyAJDAUMRDSQVTTK-UHFFFAOYSA-N
XLogP3.16
TPSA153.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4cc5c(cc34)OCO5)C(=O)NC2=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 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?
The InChIKey is AJDAUMRDSQVTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O6S/c27-26(28)38-3-1-2-31-9-15(13-5-19-21(7-17(13)31)37-11-35-19)23-22(24(32)30-25(23)33)14-8-29-16-6-20-18(4-12(14)16)34-10-36-20/h4-9,29H,1-3,10-11H2,(H3,27,28)(H,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 531.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18947181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).