2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide

C30H24N2O7 — CID 125122743

About 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide

2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide (PubChem CID 125122743) has the molecular formula C30H24N2O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide
• PubChem CID: 125122743
• Molecular Formula: C30H24N2O7
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.16
• IUPAC Name: 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide
• SMILES: COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C1=O)cn2C
• InChI: InChI=1S/C30H24N2O7/c1-32-14-17(21-12-18(36-2)6-8-23(21)32)11-25-29(35)20-7-9-24-28(30(20)39-25)22(13-27(34)38-24)16-4-3-5-19(10-16)37-15-26(31)33/h3-12,14,22H,13,15H2,1-2H3,(H2,31,33)/b25-11-/t22-/m0/s1
• InChIKey: OMBVCKBFHKWSBQ-NSCDVIQISA-N
• XLogP: 4.11
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide?

The IUPAC name of 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide (CID 125122743) is 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide?

The canonical SMILES for 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide is COc1ccc2c(c1)c(/C=C1\Oc3c(ccc4c3[C@H](c3cccc(OCC(N)=O)c3)CC(=O)O4)C1=O)cn2C.

What is the InChIKey of 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide?

The InChIKey is OMBVCKBFHKWSBQ-NSCDVIQISA-N. The full InChI is InChI=1S/C30H24N2O7/c1-32-14-17(21-12-18(36-2)6-8-23(21)32)11-25-29(35)20-7-9-24-28(30(20)39-25)22(13-27(34)38-24)16-4-3-5-19(10-16)37-15-26(31)33/h3-12,14,22H,13,15H2,1-2H3,(H2,31,33)/b25-11-/t22-/m0/s1.

What are the key properties of 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide?

2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide has a molecular weight of 524.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2Z,9S)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetamide is sourced from PubChem (CID 125122743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).