ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate

C31H35NO5 — CID 90855648

About ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate

ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate (PubChem CID 90855648) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
• PubChem CID: 90855648
• Molecular Formula: C31H35NO5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.25
• IUPAC Name: ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)c1cc(C)c(Oc2ccc(OCc3ccccc3)c(C(C)C)c2)c2c1CCC2
• InChI: InChI=1S/C31H35NO5/c1-5-35-29(33)18-32-31(34)27-16-21(4)30(25-13-9-12-24(25)27)37-23-14-15-28(26(17-23)20(2)3)36-19-22-10-7-6-8-11-22/h6-8,10-11,14-17,20H,5,9,12-13,18-19H2,1-4H3,(H,32,34)
• InChIKey: NOKBAMLQSFVNCP-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate (CID 90855648) is ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cc(C)c(Oc2ccc(OCc3ccccc3)c(C(C)C)c2)c2c1CCC2.

What is the InChIKey of ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?

The InChIKey is NOKBAMLQSFVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-5-35-29(33)18-32-31(34)27-16-21(4)30(25-13-9-12-24(25)27)37-23-14-15-28(26(17-23)20(2)3)36-19-22-10-7-6-8-11-22/h6-8,10-11,14-17,20H,5,9,12-13,18-19H2,1-4H3,(H,32,34).

What are the key properties of ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate?

ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate has a molecular weight of 501.62 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-methyl-7-(4-phenylmethoxy-3-propan-2-ylphenoxy)-2,3-dihydro-1H-indene-4-carbonyl]amino]acetate is sourced from PubChem (CID 90855648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).