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

C38H33N5O4S — CID 22410276

IUPAC3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C38H33N5O4S/c39-38(40)48-17-7-16-43-21-31(29-19-27(13-15-33(29)43)47-23-25-10-5-2-6-11-25)35-34(36(44)42-37(35)45)30-20-41-32-14-12-26(18-28(30)32)46-22-24-8-3-1-4-9-24/h1-6,8-15,18-21,41H,7,16-17,22-23H2,(H3,39,40)(H,42,44,45)
InChIKeyLZHHRJZLKWZHRT-UHFFFAOYSA-N
MW655.78 g/mol
LogP6.86
Rot. Bonds12

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

3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate (PubChem CID 22410276) has the molecular formula C38H33N5O4S and a molecular weight of 655.78 g/mol. Its IUPAC name is 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate.

Molecular Properties

Compound Name3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
PubChem CID22410276
Molecular FormulaC38H33N5O4S
Molecular Weight655.78 g/mol
Exact Mass655.23
IUPAC Name3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2cc(OCc3ccccc3)ccc21
InChIInChI=1S/C38H33N5O4S/c39-38(40)48-17-7-16-43-21-31(29-19-27(13-15-33(29)43)47-23-25-10-5-2-6-11-25)35-34(36(44)42-37(35)45)30-20-41-32-14-12-26(18-28(30)32)46-22-24-8-3-1-4-9-24/h1-6,8-15,18-21,41H,7,16-17,22-23H2,(H3,39,40)(H,42,44,45)
InChIKeyLZHHRJZLKWZHRT-UHFFFAOYSA-N
XLogP6.86
TPSA135.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-4-phenylmethoxyindol-1-yl]propyl carbamimidothioate
CID 22409414
3-[1-[2-(dimethylamino)ethyl]-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22409597
3-[4-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409723
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-[4-amino-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409935
3-[7-hydroxy-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22410208
3-[4-bromo-3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate
CID 22409561
3-(1-butyl-5-methoxyindol-3-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;ethanimidamide
CID 145482206
3-[1-(1-amino-3-ethyl-2-hydroxypentan-3-yl)-5-phenylmethoxyindol-3-yl]-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 67768882
3-(1H-indol-3-yl)-4-[6-phenylmethoxy-1-(3-piperidin-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione
CID 22409575
3-[1-(2-hydroxy-3-piperidin-1-ylpropyl)-5-phenylmethoxyindol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 18947115
3-chloro-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
CID 22308770

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate?
The IUPAC name of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate (CID 22410276) is 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate.
What is the SMILES notation for 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate?
The canonical SMILES for 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate is [H]/N=C(\N)SCCCn1cc(C2=C(c3c[nH]c4ccc(OCc5ccccc5)cc34)C(=O)NC2=O)c2cc(OCc3ccccc3)ccc21.
What is the InChIKey of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate?
The InChIKey is LZHHRJZLKWZHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O4S/c39-38(40)48-17-7-16-43-21-31(29-19-27(13-15-33(29)43)47-23-25-10-5-2-6-11-25)35-34(36(44)42-37(35)45)30-20-41-32-14-12-26(18-28(30)32)46-22-24-8-3-1-4-9-24/h1-6,8-15,18-21,41H,7,16-17,22-23H2,(H3,39,40)(H,42,44,45).
What are the key properties of 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate?
3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate has a molecular weight of 655.78 g/mol, XLogP of 6.86, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2,5-dioxo-4-(5-phenylmethoxy-1H-indol-3-yl)pyrrol-3-yl]-5-phenylmethoxyindol-1-yl]propyl carbamimidothioate is sourced from PubChem (CID 22410276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).