3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one

C30H30N2O6 — CID 154206174

About 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one

3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 154206174) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
• PubChem CID: 154206174
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one
• SMILES: COc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc(NC=CC(=O)c2c[nH]c3ccccc23)c1OC
• InChI: InChI=1S/C30H30N2O6/c1-34-26-15-19(10-11-20-16-27(35-2)30(38-5)28(17-20)36-3)14-24(29(26)37-4)31-13-12-25(33)22-18-32-23-9-7-6-8-21(22)23/h6-18,31-32H,1-5H3
• InChIKey: HQCVZJHJEMWQSA-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 91.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one?

The IUPAC name of 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one (CID 154206174) is 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one.

What is the SMILES notation for 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one?

The canonical SMILES for 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one is COc1cc(C=Cc2cc(OC)c(OC)c(OC)c2)cc(NC=CC(=O)c2c[nH]c3ccccc23)c1OC.

What is the InChIKey of 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one?

The InChIKey is HQCVZJHJEMWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-34-26-15-19(10-11-20-16-27(35-2)30(38-5)28(17-20)36-3)14-24(29(26)37-4)31-13-12-25(33)22-18-32-23-9-7-6-8-21(22)23/h6-18,31-32H,1-5H3.

What are the key properties of 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one?

3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 514.58 g/mol, XLogP of 6.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 154206174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).