methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

C30H42N2O9 — CID 139527277

About methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate

methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 139527277) has the molecular formula C30H42N2O9 and a molecular weight of 574.67 g/mol. Its IUPAC name is methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 139527277
• Molecular Formula: C30H42N2O9
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.29
• IUPAC Name: methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(CC(=O)OC)CCC1Cn1cc(C(=O)NC2C(O)OC(CO)C(O)C2O)c2ccc(OC)cc21
• InChI: InChI=1S/C30H42N2O9/c1-4-5-6-7-20-17(12-25(34)40-3)8-9-18(20)14-32-15-22(21-11-10-19(39-2)13-23(21)32)29(37)31-26-28(36)27(35)24(16-33)41-30(26)38/h5-6,10-11,13,15,17-18,20,24,26-28,30,33,35-36,38H,4,7-9,12,14,16H2,1-3H3,(H,31,37)/b6-5-
• InChIKey: IICLZPIAYMOSSS-WAYWQWQTSA-N
• XLogP: 1.74
• TPSA: 159.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The IUPAC name of methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 139527277) is methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate.

What is the SMILES notation for methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The canonical SMILES for methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(CC(=O)OC)CCC1Cn1cc(C(=O)NC2C(O)OC(CO)C(O)C2O)c2ccc(OC)cc21.

What is the InChIKey of methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is IICLZPIAYMOSSS-WAYWQWQTSA-N. The full InChI is InChI=1S/C30H42N2O9/c1-4-5-6-7-20-17(12-25(34)40-3)8-9-18(20)14-32-15-22(21-11-10-19(39-2)13-23(21)32)29(37)31-26-28(36)27(35)24(16-33)41-30(26)38/h5-6,10-11,13,15,17-18,20,24,26-28,30,33,35-36,38H,4,7-9,12,14,16H2,1-3H3,(H,31,37)/b6-5-.

What are the key properties of methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 574.67 g/mol, XLogP of 1.74, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]methyl]-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 139527277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).