6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate

C25H36N2O7 — CID 166467222

IUPAC6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2C(=O)OCOC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O7/c1-25(2,3)34-23(29)10-8-7-9-22(28)32-17-33-24(30)27-16-18(13-14-26(4)5)20-15-19(31-6)11-12-21(20)27/h11-12,15-16H,7-10,13-14,17H2,1-6H3
InChIKeyZBGLANWGMMGFIH-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.14
Rot. Bonds11

About 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate

6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate (PubChem CID 166467222) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate.

Molecular Properties

Compound Name6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
PubChem CID166467222
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Name6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
SMILESCOc1ccc2c(c1)c(CCN(C)C)cn2C(=O)OCOC(=O)CCCCC(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O7/c1-25(2,3)34-23(29)10-8-7-9-22(28)32-17-33-24(30)27-16-18(13-14-26(4)5)20-15-19(31-6)11-12-21(20)27/h11-12,15-16H,7-10,13-14,17H2,1-6H3
InChIKeyZBGLANWGMMGFIH-UHFFFAOYSA-N
XLogP4.14
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate?
The IUPAC name of 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate (CID 166467222) is 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate.
What is the SMILES notation for 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate?
The canonical SMILES for 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate is COc1ccc2c(c1)c(CCN(C)C)cn2C(=O)OCOC(=O)CCCCC(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate?
The InChIKey is ZBGLANWGMMGFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-25(2,3)34-23(29)10-8-7-9-22(28)32-17-33-24(30)27-16-18(13-14-26(4)5)20-15-19(31-6)11-12-21(20)27/h11-12,15-16H,7-10,13-14,17H2,1-6H3.
What are the key properties of 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate?
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate has a molecular weight of 476.57 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate is sourced from PubChem (CID 166467222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).