tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate

C23H25NO4 — CID 56654615

IUPACtert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate
SMILESCOc1cccc(CC(C)=O)c1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H25NO4/c1-15(25)13-17-7-6-8-20(27-5)21(17)18-9-10-19-16(14-18)11-12-24(19)22(26)28-23(2,3)4/h6-12,14H,13H2,1-5H3
InChIKeyNXFOUCIDXHWOLS-UHFFFAOYSA-N
MW379.46 g/mol
LogP5.23
Rot. Bonds4

About tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate

tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate (PubChem CID 56654615) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate
PubChem CID56654615
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate
SMILESCOc1cccc(CC(C)=O)c1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H25NO4/c1-15(25)13-17-7-6-8-20(27-5)21(17)18-9-10-19-16(14-18)11-12-24(19)22(26)28-23(2,3)4/h6-12,14H,13H2,1-5H3
InChIKeyNXFOUCIDXHWOLS-UHFFFAOYSA-N
XLogP5.23
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
(4-methoxyphenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-5-yl]iodanium
CID 132555591
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)indole-1-carboxylate
CID 155729474
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate (CID 56654615) is tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate is COc1cccc(CC(C)=O)c1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate?
The InChIKey is NXFOUCIDXHWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15(25)13-17-7-6-8-20(27-5)21(17)18-9-10-19-16(14-18)11-12-24(19)22(26)28-23(2,3)4/h6-12,14H,13H2,1-5H3.
What are the key properties of tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate?
tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-methoxy-6-(2-oxopropyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 56654615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).