1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate

C33H29NO9 — CID 58585966

IUPAC1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2c(COC3C(=O)c4ccccc4C3=O)c(-c3ccccc3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C33H29NO9/c1-33(2,3)43-32(39)34-24-16-19(30(37)40-4)15-22(31(38)41-5)25(24)23(26(34)18-11-7-6-8-12-18)17-42-29-27(35)20-13-9-10-14-21(20)28(29)36/h6-16,29H,17H2,1-5H3
InChIKeyJJLUJXOHOAVUCA-UHFFFAOYSA-N
MW583.59 g/mol
LogP5.63
Rot. Bonds6

About 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate

1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate (PubChem CID 58585966) has the molecular formula C33H29NO9 and a molecular weight of 583.59 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate
PubChem CID58585966
Molecular FormulaC33H29NO9
Molecular Weight583.59 g/mol
Exact Mass583.18
IUPAC Name1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c2c(COC3C(=O)c4ccccc4C3=O)c(-c3ccccc3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C33H29NO9/c1-33(2,3)43-32(39)34-24-16-19(30(37)40-4)15-22(31(38)41-5)25(24)23(26(34)18-11-7-6-8-12-18)17-42-29-27(35)20-13-9-10-14-21(20)28(29)36/h6-16,29H,17H2,1-5H3
InChIKeyJJLUJXOHOAVUCA-UHFFFAOYSA-N
XLogP5.63
TPSA127.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.59
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate (CID 58585966) is 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate is COC(=O)c1cc(C(=O)OC)c2c(COC3C(=O)c4ccccc4C3=O)c(-c3ccccc3)n(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate?
The InChIKey is JJLUJXOHOAVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO9/c1-33(2,3)43-32(39)34-24-16-19(30(37)40-4)15-22(31(38)41-5)25(24)23(26(34)18-11-7-6-8-12-18)17-42-29-27(35)20-13-9-10-14-21(20)28(29)36/h6-16,29H,17H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate?
1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate has a molecular weight of 583.59 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O,6-O-dimethyl 3-[(1,3-dioxoinden-2-yl)oxymethyl]-2-phenylindole-1,4,6-tricarboxylate is sourced from PubChem (CID 58585966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).