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

C30H31FN2O5 — CID 134378194

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

(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 134378194) has the molecular formula C30H31FN2O5 and a molecular weight of 518.59 g/mol. Its IUPAC name is (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
• PubChem CID: 134378194
• Molecular Formula: C30H31FN2O5
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.22
• IUPAC Name: (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one
• SMILES: COc1cc(CCc2cc(F)c(OC)c(N/C=C\C(=O)c3cn(C)c4ccccc34)c2)cc(OC)c1OC
• InChI: InChI=1S/C30H31FN2O5/c1-33-18-22(21-8-6-7-9-25(21)33)26(34)12-13-32-24-15-19(14-23(31)29(24)37-4)10-11-20-16-27(35-2)30(38-5)28(17-20)36-3/h6-9,12-18,32H,10-11H2,1-5H3/b13-12-
• InChIKey: GRHJAKHFQNJVMW-SEYXRHQNSA-N
• XLogP: 5.95
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one (CID 134378194) is (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one.

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

The canonical SMILES for (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one is COc1cc(CCc2cc(F)c(OC)c(N/C=C\C(=O)c3cn(C)c4ccccc34)c2)cc(OC)c1OC.

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

The InChIKey is GRHJAKHFQNJVMW-SEYXRHQNSA-N. The full InChI is InChI=1S/C30H31FN2O5/c1-33-18-22(21-8-6-7-9-25(21)33)26(34)12-13-32-24-15-19(14-23(31)29(24)37-4)10-11-20-16-27(35-2)30(38-5)28(17-20)36-3/h6-9,12-18,32H,10-11H2,1-5H3/b13-12-.

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

(Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 518.59 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]anilino]-1-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 134378194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).