3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

C21H18N2O5 — CID 11530963

IUPAC3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
InChIKeyCZGMEOAMQWAJOY-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.76
Rot. Bonds5

About 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione

3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (PubChem CID 11530963) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
PubChem CID11530963
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione
SMILESCOc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIInChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25)
InChIKeyCZGMEOAMQWAJOY-UHFFFAOYSA-N
XLogP2.76
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione (CID 11530963) is 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC.
What is the InChIKey of 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is CZGMEOAMQWAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-26-15-8-11(9-16(27-2)19(15)28-3)17-18(21(25)23-20(17)24)13-10-22-14-7-5-4-6-12(13)14/h4-10,22H,1-3H3,(H,23,24,25).
What are the key properties of 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione?
3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 378.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-4-(3,4,5-trimethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 11530963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).