(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate

C29H35NO7 — CID 146478011

IUPAC(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate
SMILESCOc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(C)=C2CC(=O)OC1CCN(C)C1
InChIInChI=1S/C29H35NO7/c1-17-20(10-18-11-26(34-5)29(36-7)27(12-18)35-6)22-13-24(32-3)25(33-4)14-23(22)21(17)15-28(31)37-19-8-9-30(2)16-19/h10-14,19H,8-9,15-16H2,1-7H3/b20-10-
InChIKeyZYXTWULYKFHTDS-JMIUGGIZSA-N
MW509.60 g/mol
LogP4.69
Rot. Bonds9

About (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate

(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate (PubChem CID 146478011) has the molecular formula C29H35NO7 and a molecular weight of 509.60 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate
PubChem CID146478011
Molecular FormulaC29H35NO7
Molecular Weight509.60 g/mol
Exact Mass509.24
IUPAC Name(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate
SMILESCOc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(C)=C2CC(=O)OC1CCN(C)C1
InChIInChI=1S/C29H35NO7/c1-17-20(10-18-11-26(34-5)29(36-7)27(12-18)35-6)22-13-24(32-3)25(33-4)14-23(22)21(17)15-28(31)37-19-8-9-30(2)16-19/h10-14,19H,8-9,15-16H2,1-7H3/b20-10-
InChIKeyZYXTWULYKFHTDS-JMIUGGIZSA-N
XLogP4.69
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate?
The IUPAC name of (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate (CID 146478011) is (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate?
The canonical SMILES for (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate is COc1cc2c(cc1OC)/C(=C\c1cc(OC)c(OC)c(OC)c1)C(C)=C2CC(=O)OC1CCN(C)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate?
The InChIKey is ZYXTWULYKFHTDS-JMIUGGIZSA-N. The full InChI is InChI=1S/C29H35NO7/c1-17-20(10-18-11-26(34-5)29(36-7)27(12-18)35-6)22-13-24(32-3)25(33-4)14-23(22)21(17)15-28(31)37-19-8-9-30(2)16-19/h10-14,19H,8-9,15-16H2,1-7H3/b20-10-.
What are the key properties of (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate?
(1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 509.60 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl) 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 146478011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).