3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

C32H32N2O7 — CID 11017149

IUPAC3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESC=CCOC(=O)[C@@]1(COC)C[C@H]2c3ccccc3N(C(=O)OCc3ccccc3)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H32N2O7/c1-3-18-39-29(35)32(22-38-2)19-26-25-16-10-11-17-27(25)33(30(36)40-20-23-12-6-4-7-13-23)28(26)34(32)31(37)41-21-24-14-8-5-9-15-24/h3-17,26,28H,1,18-22H2,2H3/t26-,28-,32-/m0/s1
InChIKeyLNEKBHYZMUXENB-XKVYUHEQSA-N
MW556.62 g/mol
LogP5.41
Rot. Bonds9

About 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate

3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (PubChem CID 11017149) has the molecular formula C32H32N2O7 and a molecular weight of 556.62 g/mol. Its IUPAC name is 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
PubChem CID11017149
Molecular FormulaC32H32N2O7
Molecular Weight556.62 g/mol
Exact Mass556.22
IUPAC Name3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
SMILESC=CCOC(=O)[C@@]1(COC)C[C@H]2c3ccccc3N(C(=O)OCc3ccccc3)[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C32H32N2O7/c1-3-18-39-29(35)32(22-38-2)19-26-25-16-10-11-17-27(25)33(30(36)40-20-23-12-6-4-7-13-23)28(26)34(32)31(37)41-21-24-14-8-5-9-15-24/h3-17,26,28H,1,18-22H2,2H3/t26-,28-,32-/m0/s1
InChIKeyLNEKBHYZMUXENB-XKVYUHEQSA-N
XLogP5.41
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The IUPAC name of 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate (CID 11017149) is 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The canonical SMILES for 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is C=CCOC(=O)[C@@]1(COC)C[C@H]2c3ccccc3N(C(=O)OCc3ccccc3)[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
The InChIKey is LNEKBHYZMUXENB-XKVYUHEQSA-N. The full InChI is InChI=1S/C32H32N2O7/c1-3-18-39-29(35)32(22-38-2)19-26-25-16-10-11-17-27(25)33(30(36)40-20-23-12-6-4-7-13-23)28(26)34(32)31(37)41-21-24-14-8-5-9-15-24/h3-17,26,28H,1,18-22H2,2H3/t26-,28-,32-/m0/s1.
What are the key properties of 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate?
3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate has a molecular weight of 556.62 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-dibenzyl 2-O-prop-2-enyl (2S,3aS,8bS)-2-(methoxymethyl)-3a,8b-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate is sourced from PubChem (CID 11017149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).