tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate

C32H45NO5 — CID 11663639

IUPACtert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
SMILESCCCCCCCCCCOc1ccc(OCC(O)Cn2ccc3cc(C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C32H45NO5/c1-5-6-7-8-9-10-11-12-21-36-28-14-16-29(17-15-28)37-24-27(34)23-33-20-19-25-22-26(13-18-30(25)33)31(35)38-32(2,3)4/h13-20,22,27,34H,5-12,21,23-24H2,1-4H3
InChIKeyIMBHWNWINYUTIW-UHFFFAOYSA-N
MW523.71 g/mol
LogP7.56
Rot. Bonds16

About tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate

tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate (PubChem CID 11663639) has the molecular formula C32H45NO5 and a molecular weight of 523.71 g/mol. Its IUPAC name is tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
PubChem CID11663639
Molecular FormulaC32H45NO5
Molecular Weight523.71 g/mol
Exact Mass523.33
IUPAC Nametert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
SMILESCCCCCCCCCCOc1ccc(OCC(O)Cn2ccc3cc(C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C32H45NO5/c1-5-6-7-8-9-10-11-12-21-36-28-14-16-29(17-15-28)37-24-27(34)23-33-20-19-25-22-26(13-18-30(25)33)31(35)38-32(2,3)4/h13-20,22,27,34H,5-12,21,23-24H2,1-4H3
InChIKeyIMBHWNWINYUTIW-UHFFFAOYSA-N
XLogP7.56
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate?
The IUPAC name of tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate (CID 11663639) is tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate is CCCCCCCCCCOc1ccc(OCC(O)Cn2ccc3cc(C(=O)OC(C)(C)C)ccc32)cc1.
What is the InChIKey of tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate?
The InChIKey is IMBHWNWINYUTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO5/c1-5-6-7-8-9-10-11-12-21-36-28-14-16-29(17-15-28)37-24-27(34)23-33-20-19-25-22-26(13-18-30(25)33)31(35)38-32(2,3)4/h13-20,22,27,34H,5-12,21,23-24H2,1-4H3.
What are the key properties of tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate?
tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate has a molecular weight of 523.71 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate is sourced from PubChem (CID 11663639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).