tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate

C22H23N3O2 — CID 146168165

IUPACtert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)25-20(16-10-8-15(13-23)9-11-16)12-17-14-24-19-7-5-4-6-18(17)19/h4-11,14,20,24H,12H2,1-3H3,(H,25,26)
InChIKeyBIQJWJFELICQOP-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 146168165) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID146168165
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Nametert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1ccc(C#N)cc1
InChIInChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)25-20(16-10-8-15(13-23)9-11-16)12-17-14-24-19-7-5-4-6-18(17)19/h4-11,14,20,24H,12H2,1-3H3,(H,25,26)
InChIKeyBIQJWJFELICQOP-UHFFFAOYSA-N
XLogP4.85
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate
CID 110193152
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate (CID 146168165) is tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)c1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is BIQJWJFELICQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-22(2,3)27-21(26)25-20(16-10-8-15(13-23)9-11-16)12-17-14-24-19-7-5-4-6-18(17)19/h4-11,14,20,24H,12H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 361.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 146168165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).