tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate

C32H33NO7 — CID 149434005

IUPACtert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)cc(C(=O)c1ccc(Oc3ccccc3)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C32H33NO7/c1-7-37-29(35)32(5,6)39-25-17-18-26-22(19-25)20-27(33(26)30(36)40-31(2,3)4)28(34)21-13-15-24(16-14-21)38-23-11-9-8-10-12-23/h8-20H,7H2,1-6H3
InChIKeyMSMMCCQYADRVRX-UHFFFAOYSA-N
MW543.62 g/mol
LogP7.17
Rot. Bonds8

About tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate

tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate (PubChem CID 149434005) has the molecular formula C32H33NO7 and a molecular weight of 543.62 g/mol. Its IUPAC name is tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate
PubChem CID149434005
Molecular FormulaC32H33NO7
Molecular Weight543.62 g/mol
Exact Mass543.23
IUPAC Nametert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)cc(C(=O)c1ccc(Oc3ccccc3)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C32H33NO7/c1-7-37-29(35)32(5,6)39-25-17-18-26-22(19-25)20-27(33(26)30(36)40-31(2,3)4)28(34)21-13-15-24(16-14-21)38-23-11-9-8-10-12-23/h8-20H,7H2,1-6H3
InChIKeyMSMMCCQYADRVRX-UHFFFAOYSA-N
XLogP7.17
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
tert-butyl 2-(4-iodobenzoyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 138534617
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 5-[5-[2-(dimethylamino)ethoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carbonyl]-3-methylindole-1-carboxylate
CID 121485479
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-(3-isocyanophenoxy)-2-methylpropanoate
CID 58009621
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
1-O-tert-butyl 2-O-ethyl 4-fluoroindole-1,2-dicarboxylate
CID 58941047
2-[5-hydroxy-2-(4-phenoxybenzoyl)indol-1-yl]acetic acid
CID 44815450
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate (CID 149434005) is tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate is CCOC(=O)C(C)(C)Oc1ccc2c(c1)cc(C(=O)c1ccc(Oc3ccccc3)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate?
The InChIKey is MSMMCCQYADRVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO7/c1-7-37-29(35)32(5,6)39-25-17-18-26-22(19-25)20-27(33(26)30(36)40-31(2,3)4)28(34)21-13-15-24(16-14-21)38-23-11-9-8-10-12-23/h8-20H,7H2,1-6H3.
What are the key properties of tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate?
tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-2-(4-phenoxybenzoyl)indole-1-carboxylate is sourced from PubChem (CID 149434005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).