methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

C29H28N2O4S — CID 143492972

About methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate

methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (PubChem CID 143492972) has the molecular formula C29H28N2O4S and a molecular weight of 500.62 g/mol. Its IUPAC name is methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• PubChem CID: 143492972
• Molecular Formula: C29H28N2O4S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.18
• IUPAC Name: methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)Sc2ccc(C)o2)CCC3)cc1
• InChI: InChI=1S/C29H28N2O4S/c1-20-9-14-28(35-20)36-31(18-25-8-3-4-15-30-25)26-16-23-6-5-7-24(23)17-27(26)34-19-21-10-12-22(13-11-21)29(32)33-2/h3-4,8-17H,5-7,18-19H2,1-2H3
• InChIKey: ZRCGKJQDRFUGHZ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 64.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The IUPAC name of methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate (CID 143492972) is methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate.

What is the SMILES notation for methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The canonical SMILES for methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2cc3c(cc2N(Cc2ccccn2)Sc2ccc(C)o2)CCC3)cc1.

What is the InChIKey of methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

The InChIKey is ZRCGKJQDRFUGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4S/c1-20-9-14-28(35-20)36-31(18-25-8-3-4-15-30-25)26-16-23-6-5-7-24(23)17-27(26)34-19-21-10-12-22(13-11-21)29(32)33-2/h3-4,8-17H,5-7,18-19H2,1-2H3.

What are the key properties of methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate?

methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate has a molecular weight of 500.62 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[(5-methylfuran-2-yl)sulfanyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoate is sourced from PubChem (CID 143492972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).