tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate

C22H22N2O3 — CID 66640267

IUPACtert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC#N)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)24-14-17(11-12-23)19-10-9-18(13-20(19)24)26-15-16-7-5-4-6-8-16/h4-10,13-14H,11,15H2,1-3H3
InChIKeyGVDAZRNFWIUBGH-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate

tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate (PubChem CID 66640267) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
PubChem CID66640267
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CC#N)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)24-14-17(11-12-23)19-10-9-18(13-20(19)24)26-15-16-7-5-4-6-8-16/h4-10,13-14H,11,15H2,1-3H3
InChIKeyGVDAZRNFWIUBGH-UHFFFAOYSA-N
XLogP5.07
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-phenylmethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 134819140
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
CID 134944567
methyl 3-(cyanomethyl)indole-1-carboxylate
CID 611773
CID 153276556
CID 153276556
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
tert-butyl 3-formyl-5-phenylmethoxypyrrolo[2,3-c]pyridine-1-carboxylate
CID 10712970
tert-butyl 7-methyl-5-phenylmethoxyindole-1-carboxylate
CID 58021003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate (CID 66640267) is tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CC#N)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate?
The InChIKey is GVDAZRNFWIUBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,3)27-21(25)24-14-17(11-12-23)19-10-9-18(13-20(19)24)26-15-16-7-5-4-6-8-16/h4-10,13-14H,11,15H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate?
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate is sourced from PubChem (CID 66640267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).