tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate

C22H23NO4 — CID 18677983

IUPACtert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
SMILESCC(=O)c1c(C(=O)OC(C)(C)C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C22H23NO4/c1-14(24)19-17-12-16(26-13-15-8-6-5-7-9-15)10-11-18(17)23-20(19)21(25)27-22(2,3)4/h5-12,23H,13H2,1-4H3
InChIKeyORUPIRWBVDCGFZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate

tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 18677983) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID18677983
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nametert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
SMILESCC(=O)c1c(C(=O)OC(C)(C)C)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C22H23NO4/c1-14(24)19-17-12-16(26-13-15-8-6-5-7-9-15)10-11-18(17)23-20(19)21(25)27-22(2,3)4/h5-12,23H,13H2,1-4H3
InChIKeyORUPIRWBVDCGFZ-UHFFFAOYSA-N
XLogP4.90
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone
CID 159625660
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
bis(5-phenylmethoxy-1H-indol-2-yl)methanone
CID 11698527
benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393884
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene
CID 101011137
tert-butyl N-[3-[2-[2-[3-[[3-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxy-1H-indole-2-carbonyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 54305903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate (CID 18677983) is tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate is CC(=O)c1c(C(=O)OC(C)(C)C)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is ORUPIRWBVDCGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-14(24)19-17-12-16(26-13-15-8-6-5-7-9-15)10-11-18(17)23-20(19)21(25)27-22(2,3)4/h5-12,23H,13H2,1-4H3.
What are the key properties of tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate?
tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 18677983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).