(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one

C30H34N2O3 — CID 90670529

About (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one (PubChem CID 90670529) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
• PubChem CID: 90670529
• Molecular Formula: C30H34N2O3
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.26
• IUPAC Name: (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one
• SMILES: COc1ccc(C(=O)/C=C/c2ccc3c(ccn3CCN3CCCCC3)c2)c2c1C=CC(C)(C)O2
• InChI: InChI=1S/C30H34N2O3/c1-30(2)15-13-25-28(34-3)12-9-24(29(25)35-30)27(33)11-8-22-7-10-26-23(21-22)14-18-32(26)20-19-31-16-5-4-6-17-31/h7-15,18,21H,4-6,16-17,19-20H2,1-3H3/b11-8+
• InChIKey: IQLJIPIGOJFKIM-DHZHZOJOSA-N
• XLogP: 6.22
• TPSA: 43.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one (CID 90670529) is (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc3c(ccn3CCN3CCCCC3)c2)c2c1C=CC(C)(C)O2.

What is the InChIKey of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one?

The InChIKey is IQLJIPIGOJFKIM-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-30(2)15-13-25-28(34-3)12-9-24(29(25)35-30)27(33)11-8-22-7-10-26-23(21-22)14-18-32(26)20-19-31-16-5-4-6-17-31/h7-15,18,21H,4-6,16-17,19-20H2,1-3H3/b11-8+.

What are the key properties of (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one?

(E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one has a molecular weight of 470.61 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-[1-(2-piperidin-1-ylethyl)indol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 90670529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).