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

C29H40N2O10 — CID 139527409

About methyl 2-[3-[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]oxy-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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (PubChem CID 139527409) has the molecular formula C29H40N2O10 and a molecular weight of 576.64 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]oxy-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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• PubChem CID: 139527409
• Molecular Formula: C29H40N2O10
• Molecular Weight: 576.64 g/mol
• Exact Mass: 576.27
• IUPAC Name: methyl 2-[3-[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
• SMILES: CC/C=C\CC1C(CC(=O)OC)CCC1On1cc(C(=O)NC2C(O)OC(CO)C(O)C2O)c2ccc(OC)cc21
• InChI: InChI=1S/C29H40N2O10/c1-4-5-6-7-18-16(12-24(33)39-3)8-11-22(18)41-31-14-20(19-10-9-17(38-2)13-21(19)31)28(36)30-25-27(35)26(34)23(15-32)40-29(25)37/h5-6,9-10,13-14,16,18,22-23,25-27,29,32,34-35,37H,4,7-8,11-12,15H2,1-3H3,(H,30,36)/b6-5-
• InChIKey: VZGUZTRBCSJVAO-WAYWQWQTSA-N
• XLogP: 0.92
• TPSA: 168.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.64
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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]oxy-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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate (CID 139527409) is methyl 2-[3-[6-methoxy-3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]indol-1-yl]oxy-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]oxy-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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is CC/C=C\CC1C(CC(=O)OC)CCC1On1cc(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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate?

The InChIKey is VZGUZTRBCSJVAO-WAYWQWQTSA-N. The full InChI is InChI=1S/C29H40N2O10/c1-4-5-6-7-18-16(12-24(33)39-3)8-11-22(18)41-31-14-20(19-10-9-17(38-2)13-21(19)31)28(36)30-25-27(35)26(34)23(15-32)40-29(25)37/h5-6,9-10,13-14,16,18,22-23,25-27,29,32,34-35,37H,4,7-8,11-12,15H2,1-3H3,(H,30,36)/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]oxy-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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate has a molecular weight of 576.64 g/mol, XLogP of 0.92, 11 rotatable bonds, 5 hydrogen bond donors, and 11 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]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate is sourced from PubChem (CID 139527409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).