[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate

C41H38N4O12 — CID 12047553

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)N(COCc4ccccc4)C3=O)c3cccnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H38N4O12/c1-22(46)53-20-32-35(54-23(2)47)36(55-24(3)48)37(56-25(4)49)41(57-32)44-18-30(28-14-10-16-42-38(28)44)34-33(29-17-43-31-15-9-8-13-27(29)31)39(50)45(40(34)51)21-52-19-26-11-6-5-7-12-26/h5-18,32,35-37,41,43H,19-21H2,1-4H3/t32-,35-,36+,37-,41+/m1/s1
InChIKeyCOYBNOJNGANMCG-ZTGCYNDQSA-N
MW778.77 g/mol
LogP4.23
Rot. Bonds12

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 12047553) has the molecular formula C41H38N4O12 and a molecular weight of 778.77 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate
PubChem CID12047553
Molecular FormulaC41H38N4O12
Molecular Weight778.77 g/mol
Exact Mass778.25
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)N(COCc4ccccc4)C3=O)c3cccnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C41H38N4O12/c1-22(46)53-20-32-35(54-23(2)47)36(55-24(3)48)37(56-25(4)49)41(57-32)44-18-30(28-14-10-16-42-38(28)44)34-33(29-17-43-31-15-9-8-13-27(29)31)39(50)45(40(34)51)21-52-19-26-11-6-5-7-12-26/h5-18,32,35-37,41,43H,19-21H2,1-4H3/t32-,35-,36+,37-,41+/m1/s1
InChIKeyCOYBNOJNGANMCG-ZTGCYNDQSA-N
XLogP4.23
TPSA194.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2,5-dioxo-1-(phenylmethoxymethyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
CID 11147107
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]indol-1-yl]oxan-2-yl]methyl acetate
CID 10865898
3,4-bis(1H-indol-3-yl)-1-(phenylmethoxymethyl)pyrrole-2,5-dione
CID 54317988
benzyl 3-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-7-oxopyrimido[2,1-f]purine-9-carboxylate
CID 15215829
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67462746
[3,4-diacetyloxy-5-(4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 135527153
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(1,5-dioxo-2-benzazepin-2-yl)oxan-2-yl]methyl acetate
CID 25193345
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate
CID 101246621
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-[2-(methylsulfanylcarbothioylamino)-2-oxoacetyl]indol-1-yl]oxan-2-yl]methyl acetate
CID 46930491

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate (CID 12047553) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)N(COCc4ccccc4)C3=O)c3cccnc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is COYBNOJNGANMCG-ZTGCYNDQSA-N. The full InChI is InChI=1S/C41H38N4O12/c1-22(46)53-20-32-35(54-23(2)47)36(55-24(3)48)37(56-25(4)49)41(57-32)44-18-30(28-14-10-16-42-38(28)44)34-33(29-17-43-31-15-9-8-13-27(29)31)39(50)45(40(34)51)21-52-19-26-11-6-5-7-12-26/h5-18,32,35-37,41,43H,19-21H2,1-4H3/t32-,35-,36+,37-,41+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 778.77 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-(1H-indol-3-yl)-2,5-dioxo-1-(phenylmethoxymethyl)pyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 12047553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).