2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid

C30H32N2O6 — CID 153356392

About 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid

2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid (PubChem CID 153356392) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid
• PubChem CID: 153356392
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid
• SMILES: COc1ccc2c(c1)C(CC(=O)NCc1cccn1C)=C(C)/C2=C/c1cc(OC)c(CC(=O)O)c(OC)c1
• InChI: InChI=1S/C30H32N2O6/c1-18-23(11-19-12-27(37-4)26(16-30(34)35)28(13-19)38-5)22-9-8-21(36-3)14-25(22)24(18)15-29(33)31-17-20-7-6-10-32(20)2/h6-14H,15-17H2,1-5H3,(H,31,33)(H,34,35)/b23-11-
• InChIKey: HEPGWCNCVXFZIV-KSEXSDGBSA-N
• XLogP: 4.71
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid?

The IUPAC name of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid (CID 153356392) is 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid.

What is the SMILES notation for 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid?

The canonical SMILES for 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid is COc1ccc2c(c1)C(CC(=O)NCc1cccn1C)=C(C)/C2=C/c1cc(OC)c(CC(=O)O)c(OC)c1.

What is the InChIKey of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid?

The InChIKey is HEPGWCNCVXFZIV-KSEXSDGBSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-18-23(11-19-12-27(37-4)26(16-30(34)35)28(13-19)38-5)22-9-8-21(36-3)14-25(22)24(18)15-29(33)31-17-20-7-6-10-32(20)2/h6-14H,15-17H2,1-5H3,(H,31,33)(H,34,35)/b23-11-.

What are the key properties of 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid?

2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid has a molecular weight of 516.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethoxy-4-[(Z)-[5-methoxy-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]phenyl]acetic acid is sourced from PubChem (CID 153356392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).