3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione

C30H34N4O6 — CID 22409598

IUPAC3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CCn1cc(C2=C(c3c[nH]c4ccc(OC)c(OC)c34)C(=O)NC2=O)c2c(OC)c(OC)ccc21
InChIInChI=1S/C30H34N4O6/c1-7-33(8-2)13-14-34-16-18(24-20(34)10-12-22(38-4)28(24)40-6)26-25(29(35)32-30(26)36)17-15-31-19-9-11-21(37-3)27(39-5)23(17)19/h9-12,15-16,31H,7-8,13-14H2,1-6H3,(H,32,35,36)
InChIKeyIRCPKMSONNDMOL-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.07
Rot. Bonds11

About 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione

3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 22409598) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID22409598
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Name3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCCN(CC)CCn1cc(C2=C(c3c[nH]c4ccc(OC)c(OC)c34)C(=O)NC2=O)c2c(OC)c(OC)ccc21
InChIInChI=1S/C30H34N4O6/c1-7-33(8-2)13-14-34-16-18(24-20(34)10-12-22(38-4)28(24)40-6)26-25(29(35)32-30(26)36)17-15-31-19-9-11-21(37-3)27(39-5)23(17)19/h9-12,15-16,31H,7-8,13-14H2,1-6H3,(H,32,35,36)
InChIKeyIRCPKMSONNDMOL-UHFFFAOYSA-N
XLogP4.07
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 22409598) is 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione is CCN(CC)CCn1cc(C2=C(c3c[nH]c4ccc(OC)c(OC)c34)C(=O)NC2=O)c2c(OC)c(OC)ccc21.
What is the InChIKey of 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is IRCPKMSONNDMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-7-33(8-2)13-14-34-16-18(24-20(34)10-12-22(38-4)28(24)40-6)26-25(29(35)32-30(26)36)17-15-31-19-9-11-21(37-3)27(39-5)23(17)19/h9-12,15-16,31H,7-8,13-14H2,1-6H3,(H,32,35,36).
What are the key properties of 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 546.62 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(diethylamino)ethyl]-4,5-dimethoxyindol-3-yl]-4-(4,5-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22409598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).