[4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

C30H27N3O7 — CID 162886875

IUPAC[4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
SMILESCCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C30H27N3O7/c1-3-16-4-10-21-20(12-16)30(29(39)31-21)26-25(22(32-30)13-17-5-11-23(35)24(36)14-17)27(37)33(28(26)38)18-6-8-19(9-7-18)40-15(2)34/h4-12,14,22,25-26,32,35-36H,3,13H2,1-2H3,(H,31,39)/t22-,25+,26+,30-/m0/s1
InChIKeyDEYSWADUDUVMAW-GYMZGOSFSA-N
MW541.56 g/mol
LogP2.75
Rot. Bonds5

About [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate

[4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (PubChem CID 162886875) has the molecular formula C30H27N3O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
PubChem CID162886875
Molecular FormulaC30H27N3O7
Molecular Weight541.56 g/mol
Exact Mass541.18
IUPAC Name[4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
SMILESCCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2
InChIInChI=1S/C30H27N3O7/c1-3-16-4-10-21-20(12-16)30(29(39)31-21)26-25(22(32-30)13-17-5-11-23(35)24(36)14-17)27(37)33(28(26)38)18-6-8-19(9-7-18)40-15(2)34/h4-12,14,22,25-26,32,35-36H,3,13H2,1-2H3,(H,31,39)/t22-,25+,26+,30-/m0/s1
InChIKeyDEYSWADUDUVMAW-GYMZGOSFSA-N
XLogP2.75
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate with MolForge

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Related Compounds

[4-[(1R,3S,3aR,6aR)-1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 163055102
[4-[1-[(3,4-dihydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 4837499
(1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 95373336
[4-[(1S,3R,3aS,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 98222427
[4-[(1S,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 98222430
[4-[(1S,3R,3aR,6aR)-1-benzyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate
CID 6352868
(1S,3R,3aS,6aS)-5-(4-chlorophenyl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 124540229
(1R,3S,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 125386507
ethyl 4-[(1R,3S,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98230865
ethyl 4-[(1S,3R,3aR,6aS)-7'-chloro-1-[(3,4-dihydroxyphenyl)methyl]-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]benzoate
CID 98230868
N-[4-[(1R,3S,3aS,6aR)-5'-ethyl-1-(1H-indol-3-ylmethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl]acetamide
CID 100848954
(1S,3S,3aR,6aS)-5'-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
CID 98194625

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?
The IUPAC name of [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate (CID 162886875) is [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?
The canonical SMILES for [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate is CCc1ccc2c(c1)[C@@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]31)C(=O)N2.
What is the InChIKey of [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?
The InChIKey is DEYSWADUDUVMAW-GYMZGOSFSA-N. The full InChI is InChI=1S/C30H27N3O7/c1-3-16-4-10-21-20(12-16)30(29(39)31-21)26-25(22(32-30)13-17-5-11-23(35)24(36)14-17)27(37)33(28(26)38)18-6-8-19(9-7-18)40-15(2)34/h4-12,14,22,25-26,32,35-36H,3,13H2,1-2H3,(H,31,39)/t22-,25+,26+,30-/m0/s1.
What are the key properties of [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate?
[4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate has a molecular weight of 541.56 g/mol, XLogP of 2.75, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,3R,3aS,6aS)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]phenyl] acetate is sourced from PubChem (CID 162886875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).