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

C31H27N5O3S — CID 22409414

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

3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate (PubChem CID 22409414) has the molecular formula C31H27N5O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate.

Molecular Properties

• Compound Name: 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate
• PubChem CID: 22409414
• Molecular Formula: C31H27N5O3S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate
• SMILES: [H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(OCc3ccccc3)cccc21
• InChI: InChI=1S/C31H27N5O3S/c32-31(33)40-15-7-14-36-17-22(26-24(36)12-6-13-25(26)39-18-19-8-2-1-3-9-19)28-27(29(37)35-30(28)38)21-16-34-23-11-5-4-10-20(21)23/h1-6,8-13,16-17,34H,7,14-15,18H2,(H3,32,33)(H,35,37,38)
• InChIKey: HBWIPSFJFITOIT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 125.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate?

The IUPAC name of 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate (CID 22409414) is 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate.

What is the SMILES notation for 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate?

The canonical SMILES for 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate is [H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2c(OCc3ccccc3)cccc21.

What is the InChIKey of 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate?

The InChIKey is HBWIPSFJFITOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O3S/c32-31(33)40-15-7-14-36-17-22(26-24(36)12-6-13-25(26)39-18-19-8-2-1-3-9-19)28-27(29(37)35-30(28)38)21-16-34-23-11-5-4-10-20(21)23/h1-6,8-13,16-17,34H,7,14-15,18H2,(H3,32,33)(H,35,37,38).

What are the key properties of 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate?

3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate has a molecular weight of 549.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate is sourced from PubChem (CID 22409414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).