[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate

C29H27N3O11 — CID 135849814

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 135849814) has the molecular formula C29H27N3O11 and a molecular weight of 593.55 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 135849814
• Molecular Formula: C29H27N3O11
• Molecular Weight: 593.55 g/mol
• Exact Mass: 593.16
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(n2c(O)c(C3=c4cccnc4=NC3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C29H27N3O11/c1-13(33)39-12-20-23(40-14(2)34)24(41-15(3)35)25(42-16(4)36)29(43-20)32-19-10-6-5-8-17(19)22(28(32)38)21-18-9-7-11-30-26(18)31-27(21)37/h5-11,20,23-25,29,38H,12H2,1-4H3/t20-,23-,24+,25-,29?/m1/s1
• InChIKey: FSYACRSSFSSUBU-IKPFINCKSA-N
• XLogP: 0.36
• TPSA: 181.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate (CID 135849814) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(n2c(O)c(C3=c4cccnc4=NC3=O)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is FSYACRSSFSSUBU-IKPFINCKSA-N. The full InChI is InChI=1S/C29H27N3O11/c1-13(33)39-12-20-23(40-14(2)34)24(41-15(3)35)25(42-16(4)36)29(43-20)32-19-10-6-5-8-17(19)22(28(32)38)21-18-9-7-11-30-26(18)31-27(21)37/h5-11,20,23-25,29,38H,12H2,1-4H3/t20-,23-,24+,25-,29?/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 593.55 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-3-(2-oxopyrrolo[2,3-b]pyridin-3-yl)indol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135849814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).