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

C27H27N3O8 — CID 18947147

IUPAC3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2[nH]cc(C3=C(c4cn(CC(O)CO)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC
InChIInChI=1S/C27H27N3O8/c1-35-20-5-14-16(9-28-18(14)7-22(20)37-3)24-25(27(34)29-26(24)33)17-11-30(10-13(32)12-31)19-8-23(38-4)21(36-2)6-15(17)19/h5-9,11,13,28,31-32H,10,12H2,1-4H3,(H,29,33,34)
InChIKeyIOMSIJPHFIFZQO-UHFFFAOYSA-N
MW521.53 g/mol
LogP2.08
Rot. Bonds9

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

3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 18947147) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID18947147
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2[nH]cc(C3=C(c4cn(CC(O)CO)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC
InChIInChI=1S/C27H27N3O8/c1-35-20-5-14-16(9-28-18(14)7-22(20)37-3)24-25(27(34)29-26(24)33)17-11-30(10-13(32)12-31)19-8-23(38-4)21(36-2)6-15(17)19/h5-9,11,13,28,31-32H,10,12H2,1-4H3,(H,29,33,34)
InChIKeyIOMSIJPHFIFZQO-UHFFFAOYSA-N
XLogP2.08
TPSA144.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 18947147) is 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione is COc1cc2[nH]cc(C3=C(c4cn(CC(O)CO)c5cc(OC)c(OC)cc45)C(=O)NC3=O)c2cc1OC.
What is the InChIKey of 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is IOMSIJPHFIFZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-35-20-5-14-16(9-28-18(14)7-22(20)37-3)24-25(27(34)29-26(24)33)17-11-30(10-13(32)12-31)19-8-23(38-4)21(36-2)6-15(17)19/h5-9,11,13,28,31-32H,10,12H2,1-4H3,(H,29,33,34).
What are the key properties of 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 521.53 g/mol, XLogP of 2.08, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydroxypropyl)-5,6-dimethoxyindol-3-yl]-4-(5,6-dimethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 18947147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).