tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate

C30H39NO4 — CID 12992907

IUPACtert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C30H39NO4/c1-5-6-7-8-9-10-11-23-12-15-27(16-13-23)34-22-26(32)21-31-19-18-24-20-25(14-17-28(24)31)29(33)35-30(2,3)4/h12-20H,5-11,21-22H2,1-4H3
InChIKeyMNMMGYLEAAMMRT-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.15
Rot. Bonds13

About tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate

tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate (PubChem CID 12992907) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
PubChem CID12992907
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Nametert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)OC(C)(C)C)ccc32)cc1
InChIInChI=1S/C30H39NO4/c1-5-6-7-8-9-10-11-23-12-15-27(16-13-23)34-22-26(32)21-31-19-18-24-20-25(14-17-28(24)31)29(33)35-30(2,3)4/h12-20H,5-11,21-22H2,1-4H3
InChIKeyMNMMGYLEAAMMRT-UHFFFAOYSA-N
XLogP7.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrole-3-carboxylate
CID 12992901
tert-butyl 1-[3-(4-decoxyphenoxy)-2-hydroxypropyl]indole-5-carboxylate
CID 11663639
1-(4-octylphenoxy)-3-pyrrolo[2,3-b]pyridin-1-ylpropan-2-one
CID 134150981
3-tert-butyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-6-carboxylic acid
CID 68841315
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
1-[3-[4-(4-methylphenyl)phenoxy]-2-oxopropyl]indole-5-carboxylic acid
CID 46868198
[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate
CID 91347950
1-[3-(4-octylphenoxy)-2-oxopropyl]indole-2-carboxylic acid
CID 11502687
N-(4-butylphenyl)-2-(5-ethoxyindol-1-yl)acetamide
CID 110830896
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
CID 12992896
2-(4-octylphenoxy)acetic acid
CID 27145

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate?
The IUPAC name of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate (CID 12992907) is tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate?
The canonical SMILES for tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate is CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(=O)OC(C)(C)C)ccc32)cc1.
What is the InChIKey of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate?
The InChIKey is MNMMGYLEAAMMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-5-6-7-8-9-10-11-23-12-15-27(16-13-23)34-22-26(32)21-31-19-18-24-20-25(14-17-28(24)31)29(33)35-30(2,3)4/h12-20H,5-11,21-22H2,1-4H3.
What are the key properties of tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate?
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate is sourced from PubChem (CID 12992907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).