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

C26H25N5O2S — CID 5327938

IUPAC4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H25N5O2S/c1-30-14-18(16-8-2-4-10-20(16)30)22-23(25(33)29-24(22)32)19-15-31(12-6-7-13-34-26(27)28)21-11-5-3-9-17(19)21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H3,27,28)(H,29,32,33)
InChIKeyJVSJCRIQHOQHFU-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.11
Rot. Bonds7

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

4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate (PubChem CID 5327938) has the molecular formula C26H25N5O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate.

Molecular Properties

Compound Name4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate
PubChem CID5327938
Molecular FormulaC26H25N5O2S
Molecular Weight471.59 g/mol
Exact Mass471.17
IUPAC Name4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H25N5O2S/c1-30-14-18(16-8-2-4-10-20(16)30)22-23(25(33)29-24(22)32)19-15-31(12-6-7-13-34-26(27)28)21-11-5-3-9-17(19)21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H3,27,28)(H,29,32,33)
InChIKeyJVSJCRIQHOQHFU-UHFFFAOYSA-N
XLogP4.11
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.11
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate?
The IUPAC name of 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate (CID 5327938) is 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate.
What is the SMILES notation for 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate?
The canonical SMILES for 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate is [H]/N=C(\N)SCCCCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate?
The InChIKey is JVSJCRIQHOQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-30-14-18(16-8-2-4-10-20(16)30)22-23(25(33)29-24(22)32)19-15-31(12-6-7-13-34-26(27)28)21-11-5-3-9-17(19)21/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H3,27,28)(H,29,32,33).
What are the key properties of 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate?
4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate has a molecular weight of 471.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]butyl carbamimidothioate is sourced from PubChem (CID 5327938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).