3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione

C29H32N4O6 — CID 22410220

IUPAC3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione
SMILESCOc1cc2[nH]cc(C3=C(c4cn(CCCN(C)C)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC
InChIInChI=1S/C29H32N4O6/c1-32(2)8-7-9-33-15-19(17-11-23(37-4)25(39-6)13-21(17)33)27-26(28(34)31-29(27)35)18-14-30-20-12-24(38-5)22(36-3)10-16(18)20/h10-15,30H,7-9H2,1-6H3,(H,31,34,35)
InChIKeyIYUCHOIJDJTSSR-UHFFFAOYSA-N
MW532.60 g/mol
LogP3.68
Rot. Bonds10

About 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione

3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione (PubChem CID 22410220) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione
PubChem CID22410220
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione
SMILESCOc1cc2[nH]cc(C3=C(c4cn(CCCN(C)C)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC
InChIInChI=1S/C29H32N4O6/c1-32(2)8-7-9-33-15-19(17-11-23(37-4)25(39-6)13-21(17)33)27-26(28(34)31-29(27)35)18-14-30-20-12-24(38-5)22(36-3)10-16(18)20/h10-15,30H,7-9H2,1-6H3,(H,31,34,35)
InChIKeyIYUCHOIJDJTSSR-UHFFFAOYSA-N
XLogP3.68
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 53.68
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-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione (CID 22410220) is 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione is COc1cc2[nH]cc(C3=C(c4cn(CCCN(C)C)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione?
The InChIKey is IYUCHOIJDJTSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-32(2)8-7-9-33-15-19(17-11-23(37-4)25(39-6)13-21(17)33)27-26(28(34)31-29(27)35)18-14-30-20-12-24(38-5)22(36-3)10-16(18)20/h10-15,30H,7-9H2,1-6H3,(H,31,34,35).
What are the key properties of 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione?
3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione has a molecular weight of 532.60 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-1H-indol-3-yl)-4-[1-[3-(dimethylamino)propyl]-5,6-dimethoxyindol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 22410220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).