3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C30H25N3O4 — CID 22123301

IUPAC3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(CO)cc1Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C30H25N3O4/c1-32-15-22(20-7-3-5-9-24(20)32)27-28(30(36)31-29(27)35)23-16-33(25-10-6-4-8-21(23)25)14-19-13-18(17-34)11-12-26(19)37-2/h3-13,15-16,34H,14,17H2,1-2H3,(H,31,35,36)
InChIKeyKNNWXGCEAVOBGW-UHFFFAOYSA-N
MW491.55 g/mol
LogP4.25
Rot. Bonds6

About 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 22123301) has the molecular formula C30H25N3O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID22123301
Molecular FormulaC30H25N3O4
Molecular Weight491.55 g/mol
Exact Mass491.18
IUPAC Name3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1ccc(CO)cc1Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C30H25N3O4/c1-32-15-22(20-7-3-5-9-24(20)32)27-28(30(36)31-29(27)35)23-16-33(25-10-6-4-8-21(23)25)14-19-13-18(17-34)11-12-26(19)37-2/h3-13,15-16,34H,14,17H2,1-2H3,(H,31,35,36)
InChIKeyKNNWXGCEAVOBGW-UHFFFAOYSA-N
XLogP4.25
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 22123301) is 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is COc1ccc(CO)cc1Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is KNNWXGCEAVOBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4/c1-32-15-22(20-7-3-5-9-24(20)32)27-28(30(36)31-29(27)35)23-16-33(25-10-6-4-8-21(23)25)14-19-13-18(17-34)11-12-26(19)37-2/h3-13,15-16,34H,14,17H2,1-2H3,(H,31,35,36).
What are the key properties of 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 491.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22123301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).