tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate

C22H30N4O3 — CID 110193152

IUPACtert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(C)C1(C)N=C(C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C22H30N4O3/c1-13(2)22(6)19(27)25-18(26-22)17(24-20(28)29-21(3,4)5)11-14-12-23-16-10-8-7-9-15(14)16/h7-10,12-13,17,23H,11H2,1-6H3,(H,24,28)(H,25,26,27)
InChIKeyXVDBHBFLKKHDRK-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate

tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate (PubChem CID 110193152) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate
PubChem CID110193152
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Nametert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate
SMILESCC(C)C1(C)N=C(C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C22H30N4O3/c1-13(2)22(6)19(27)25-18(26-22)17(24-20(28)29-21(3,4)5)11-14-12-23-16-10-8-7-9-15(14)16/h7-10,12-13,17,23H,11H2,1-6H3,(H,24,28)(H,25,26,27)
InChIKeyXVDBHBFLKKHDRK-UHFFFAOYSA-N
XLogP3.55
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate with MolForge

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Related Compounds

4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
(3S,4S)-3-hydroxy-5-(1H-indol-3-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 2755944
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
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
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate is CC(C)C1(C)N=C(C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate?
The InChIKey is XVDBHBFLKKHDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-13(2)22(6)19(27)25-18(26-22)17(24-20(28)29-21(3,4)5)11-14-12-23-16-10-8-7-9-15(14)16/h7-10,12-13,17,23H,11H2,1-6H3,(H,24,28)(H,25,26,27).
What are the key properties of tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate?
tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate has a molecular weight of 398.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-indol-3-yl)-1-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 110193152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).