3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione

C41H40N8O4 — CID 56661899

IUPAC3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione
SMILESCn1cccc1C1=C(c2c[nH]c3ccccc23)C(=O)N(CCNCCCNCCN2C(=O)C(c3c[nH]c4ccccc34)=C(c3cccn3C)C2=O)C1=O
InChIInChI=1S/C41H40N8O4/c1-46-20-7-14-32(46)36-34(28-24-44-30-12-5-3-10-26(28)30)38(50)48(40(36)52)22-18-42-16-9-17-43-19-23-49-39(51)35(29-25-45-31-13-6-4-11-27(29)31)37(41(49)53)33-15-8-21-47(33)2/h3-8,10-15,20-21,24-25,42-45H,9,16-19,22-23H2,1-2H3
InChIKeyRVNFOGOEVNJSOT-UHFFFAOYSA-N
MW708.82 g/mol
LogP4.15
Rot. Bonds14

About 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione

3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione (PubChem CID 56661899) has the molecular formula C41H40N8O4 and a molecular weight of 708.82 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione
PubChem CID56661899
Molecular FormulaC41H40N8O4
Molecular Weight708.82 g/mol
Exact Mass708.32
IUPAC Name3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione
SMILESCn1cccc1C1=C(c2c[nH]c3ccccc23)C(=O)N(CCNCCCNCCN2C(=O)C(c3c[nH]c4ccccc34)=C(c3cccn3C)C2=O)C1=O
InChIInChI=1S/C41H40N8O4/c1-46-20-7-14-32(46)36-34(28-24-44-30-12-5-3-10-26(28)30)38(50)48(40(36)52)22-18-42-16-9-17-43-19-23-49-39(51)35(29-25-45-31-13-6-4-11-27(29)31)37(41(49)53)33-15-8-21-47(33)2/h3-8,10-15,20-21,24-25,42-45H,9,16-19,22-23H2,1-2H3
InChIKeyRVNFOGOEVNJSOT-UHFFFAOYSA-N
XLogP4.15
TPSA140.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.82
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione (CID 56661899) is 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione is Cn1cccc1C1=C(c2c[nH]c3ccccc23)C(=O)N(CCNCCCNCCN2C(=O)C(c3c[nH]c4ccccc34)=C(c3cccn3C)C2=O)C1=O.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione?
The InChIKey is RVNFOGOEVNJSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8O4/c1-46-20-7-14-32(46)36-34(28-24-44-30-12-5-3-10-26(28)30)38(50)48(40(36)52)22-18-42-16-9-17-43-19-23-49-39(51)35(29-25-45-31-13-6-4-11-27(29)31)37(41(49)53)33-15-8-21-47(33)2/h3-8,10-15,20-21,24-25,42-45H,9,16-19,22-23H2,1-2H3.
What are the key properties of 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione?
3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione has a molecular weight of 708.82 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[2-[3-[2-[3-(1H-indol-3-yl)-4-(1-methylpyrrol-2-yl)-2,5-dioxopyrrol-1-yl]ethylamino]propylamino]ethyl]-4-(1-methylpyrrol-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 56661899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).