[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate

C31H32Cl2N2O11 — CID 145201605

IUPAC[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate
SMILESCOc1ccc2c(C(=O)N[C@H]3C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C31H32Cl2N2O11/c1-15(36)42-14-26-28(43-16(2)37)29(44-17(3)38)27(31(46-26)45-18(4)39)34-30(40)22-13-35(12-19-6-9-23(32)24(33)10-19)25-11-20(41-5)7-8-21(22)25/h6-11,13,26-29,31H,12,14H2,1-5H3,(H,34,40)/t26-,27-,28-,29-,31?/m1/s1
InChIKeyVQRIMHLFONDYRM-CTNOIRCQSA-N
MW679.51 g/mol
LogP3.82
Rot. Bonds10

About [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate (PubChem CID 145201605) has the molecular formula C31H32Cl2N2O11 and a molecular weight of 679.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate
PubChem CID145201605
Molecular FormulaC31H32Cl2N2O11
Molecular Weight679.51 g/mol
Exact Mass678.14
IUPAC Name[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate
SMILESCOc1ccc2c(C(=O)N[C@H]3C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cn(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C31H32Cl2N2O11/c1-15(36)42-14-26-28(43-16(2)37)29(44-17(3)38)27(31(46-26)45-18(4)39)34-30(40)22-13-35(12-19-6-9-23(32)24(33)10-19)25-11-20(41-5)7-8-21(22)25/h6-11,13,26-29,31H,12,14H2,1-5H3,(H,34,40)/t26-,27-,28-,29-,31?/m1/s1
InChIKeyVQRIMHLFONDYRM-CTNOIRCQSA-N
XLogP3.82
TPSA157.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate (CID 145201605) is [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate is COc1ccc2c(C(=O)N[C@H]3C(OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)cn(Cc3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is VQRIMHLFONDYRM-CTNOIRCQSA-N. The full InChI is InChI=1S/C31H32Cl2N2O11/c1-15(36)42-14-26-28(43-16(2)37)29(44-17(3)38)27(31(46-26)45-18(4)39)34-30(40)22-13-35(12-19-6-9-23(32)24(33)10-19)25-11-20(41-5)7-8-21(22)25/h6-11,13,26-29,31H,12,14H2,1-5H3,(H,34,40)/t26-,27-,28-,29-,31?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 679.51 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4,6-triacetyloxy-5-[[1-[(3,4-dichlorophenyl)methyl]-6-methoxyindole-3-carbonyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 145201605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).