tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H26N4O3 — CID 14391167

IUPACtert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C24H26N4O3/c1-24(2,3)31-23(30)28-21(13-16-7-5-4-6-8-16)22(29)27-18-9-10-20-19(14-18)17(11-12-25)15-26-20/h4-10,14-15,21,26H,11,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQIKQNBOHEXFOLH-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.31
Rot. Bonds6

About tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 14391167) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID14391167
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Nametert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc2[nH]cc(CC#N)c2c1
InChIInChI=1S/C24H26N4O3/c1-24(2,3)31-23(30)28-21(13-16-7-5-4-6-8-16)22(29)27-18-9-10-20-19(14-18)17(11-12-25)15-26-20/h4-10,14-15,21,26H,11,13H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQIKQNBOHEXFOLH-UHFFFAOYSA-N
XLogP4.31
TPSA107.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126004815
5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395749
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-1H-indole-2-carboxylic acid
CID 175395748
tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
N-[3-(cyanomethyl)-1H-indol-5-yl]acetamide
CID 12803112
cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide
CID 165122230
tert-butyl N-[(2S)-1-[4-[(dimethylamino)methyl]-3-fluoroanilino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 166330998
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 14391167) is tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc2[nH]cc(CC#N)c2c1.
What is the InChIKey of tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QIKQNBOHEXFOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-24(2,3)31-23(30)28-21(13-16-7-5-4-6-8-16)22(29)27-18-9-10-20-19(14-18)17(11-12-25)15-26-20/h4-10,14-15,21,26H,11,13H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 418.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(cyanomethyl)-1H-indol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 14391167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).