N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide

C30H29N3O6 — CID 23860658

About N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide

N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide (PubChem CID 23860658) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
• PubChem CID: 23860658
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
• SMILES: COc1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(OC)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H29N3O6/c1-37-22-11-9-21(10-12-22)33-28(34)17-25(30(33)36)32(15-14-20-18-31-24-7-5-4-6-23(20)24)29(35)19-8-13-26(38-2)27(16-19)39-3/h4-13,16,18,25,31H,14-15,17H2,1-3H3
• InChIKey: ZQUWDOHAYDMQEE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 101.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?

The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide (CID 23860658) is N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?

The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide is COc1ccc(N2C(=O)CC(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(OC)c(OC)c3)C2=O)cc1.

What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?

The InChIKey is ZQUWDOHAYDMQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-37-22-11-9-21(10-12-22)33-28(34)17-25(30(33)36)32(15-14-20-18-31-24-7-5-4-6-23(20)24)29(35)19-8-13-26(38-2)27(16-19)39-3/h4-13,16,18,25,31H,14-15,17H2,1-3H3.

What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide?

N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide has a molecular weight of 527.58 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxy-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 23860658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).