2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate

C24H21N5O2S — CID 5327937

IUPAC2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H21N5O2S/c1-28-12-16(14-6-2-4-8-18(14)28)20-21(23(31)27-22(20)30)17-13-29(10-11-32-24(25)26)19-9-5-3-7-15(17)19/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H,27,30,31)
InChIKeyOGEQEAYTMFZUQU-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.33
Rot. Bonds5

About 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate

2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate (PubChem CID 5327937) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate
PubChem CID5327937
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C24H21N5O2S/c1-28-12-16(14-6-2-4-8-18(14)28)20-21(23(31)27-22(20)30)17-13-29(10-11-32-24(25)26)19-9-5-3-7-15(17)19/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H,27,30,31)
InChIKeyOGEQEAYTMFZUQU-UHFFFAOYSA-N
XLogP3.33
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate?
The IUPAC name of 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate (CID 5327937) is 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate?
The canonical SMILES for 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate is [H]/N=C(\N)SCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate?
The InChIKey is OGEQEAYTMFZUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-28-12-16(14-6-2-4-8-18(14)28)20-21(23(31)27-22(20)30)17-13-29(10-11-32-24(25)26)19-9-5-3-7-15(17)19/h2-9,12-13H,10-11H2,1H3,(H3,25,26)(H,27,30,31).
What are the key properties of 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate?
2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate has a molecular weight of 443.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]ethyl carbamimidothioate is sourced from PubChem (CID 5327937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).