carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate

C24H19N3O5 — CID 161204810

IUPACcarbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESC#Cc1ccc2cc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3)[nH]c2c1.O=C=O
InChIInChI=1S/C23H19N3O3.CO2/c1-4-16-10-11-18-13-20(24-19(18)12-16)22-21(14(2)26-29-22)25-23(27)28-15(3)17-8-6-5-7-9-17;2-1-3/h1,5-13,15,24H,2-3H3,(H,25,27);
InChIKeyUVLMRPDXAYUCMU-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.84
Rot. Bonds4

About carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate

carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 161204810) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Namecarbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID161204810
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Namecarbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESC#Cc1ccc2cc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3)[nH]c2c1.O=C=O
InChIInChI=1S/C23H19N3O3.CO2/c1-4-16-10-11-18-13-20(24-19(18)12-16)22-21(14(2)26-29-22)25-23(27)28-15(3)17-8-6-5-7-9-17;2-1-3/h1,5-13,15,24H,2-3H3,(H,25,27);
InChIKeyUVLMRPDXAYUCMU-UHFFFAOYSA-N
XLogP4.84
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylethyl N-[5-[6-(2-cyclopropylethynyl)-1H-indol-2-yl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 136980206
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
carbon dioxide;1-phenylethyl N-[3-methyl-5-[4-(3-oxo-2,4-dihydro-1H-isoquinolin-6-yl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 158665740
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
carbon dioxide;1-phenylethyl N-[5-[2-[6-(cyclopropylamino)naphthalen-2-yl]ethynyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 161397339
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053
1-phenylethyl N-[3-methyl-5-(3-nitrophenyl)-1,2-oxazol-4-yl]carbamate
CID 22279533
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-piperidin-1-ylphenyl)phenyl]-1,2-oxazol-4-yl]carbamate
CID 89449026

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 161204810) is carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate is C#Cc1ccc2cc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3)[nH]c2c1.O=C=O.
What is the InChIKey of carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is UVLMRPDXAYUCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3.CO2/c1-4-16-10-11-18-13-20(24-19(18)12-16)22-21(14(2)26-29-22)25-23(27)28-15(3)17-8-6-5-7-9-17;2-1-3/h1,5-13,15,24H,2-3H3,(H,25,27);.
What are the key properties of carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate?
carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 429.43 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-phenylethyl N-[5-(6-ethynyl-1H-indol-2-yl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 161204810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).