(Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one

C30H30N2O6 — CID 118495377

About (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one

(Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 118495377) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
• PubChem CID: 118495377
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
• SMILES: COc1cc(N/C=C\C(=O)c2cn(C)c3ccccc23)c(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
• InChI: InChI=1S/C30H30N2O6/c1-32-18-22(21-8-6-7-9-24(21)32)25(33)12-13-31-23-17-27(35-2)26(34)16-20(23)11-10-19-14-28(36-3)30(38-5)29(15-19)37-4/h6-18,31,34H,1-5H3/b11-10+,13-12-
• InChIKey: OBDIUQMVONIPPB-MRBUWEIXSA-N
• XLogP: 5.90
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one?

The IUPAC name of (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one (CID 118495377) is (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one.

What is the SMILES notation for (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one?

The canonical SMILES for (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one is COc1cc(N/C=C\C(=O)c2cn(C)c3ccccc23)c(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1O.

What is the InChIKey of (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one?

The InChIKey is OBDIUQMVONIPPB-MRBUWEIXSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-32-18-22(21-8-6-7-9-24(21)32)25(33)12-13-31-23-17-27(35-2)26(34)16-20(23)11-10-19-14-28(36-3)30(38-5)29(15-19)37-4/h6-18,31,34H,1-5H3/b11-10+,13-12-.

What are the key properties of (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one?

(Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 514.58 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-hydroxy-5-methoxy-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 118495377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).