tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate

C25H29NO5 — CID 70966461

IUPACtert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
SMILESCC(=O)OC(COc1ccc(C)cc1)Cn1cc(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H29NO5/c1-17-10-12-19(13-11-17)29-16-20(30-18(2)27)14-26-15-22(24(28)31-25(3,4)5)21-8-6-7-9-23(21)26/h6-13,15,20H,14,16H2,1-5H3
InChIKeyMHICAMHFIGBZAE-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate

tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate (PubChem CID 70966461) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
PubChem CID70966461
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate
SMILESCC(=O)OC(COc1ccc(C)cc1)Cn1cc(C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C25H29NO5/c1-17-10-12-19(13-11-17)29-16-20(30-18(2)27)14-26-15-22(24(28)31-25(3,4)5)21-8-6-7-9-23(21)26/h6-13,15,20H,14,16H2,1-5H3
InChIKeyMHICAMHFIGBZAE-UHFFFAOYSA-N
XLogP4.92
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
The IUPAC name of tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate (CID 70966461) is tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate is CC(=O)OC(COc1ccc(C)cc1)Cn1cc(C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
The InChIKey is MHICAMHFIGBZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-17-10-12-19(13-11-17)29-16-20(30-18(2)27)14-26-15-22(24(28)31-25(3,4)5)21-8-6-7-9-23(21)26/h6-13,15,20H,14,16H2,1-5H3.
What are the key properties of tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate?
tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-acetyloxy-3-(4-methylphenoxy)propyl]indole-3-carboxylate is sourced from PubChem (CID 70966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).