tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid

C19H24N6O4 — CID 118953249

IUPACtert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(CC(=O)N1c2ccccc2CC1C(=O)NCc1cn[nH]n1)C(=O)O
InChIInChI=1S/C19H24N6O4/c1-19(2,3)24(18(28)29)11-16(26)25-14-7-5-4-6-12(14)8-15(25)17(27)20-9-13-10-21-23-22-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,27)(H,28,29)(H,21,22,23)
InChIKeyYRWQETUOHXCJJF-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.16
Rot. Bonds5

About tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid

tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid (PubChem CID 118953249) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid
PubChem CID118953249
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Nametert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(CC(=O)N1c2ccccc2CC1C(=O)NCc1cn[nH]n1)C(=O)O
InChIInChI=1S/C19H24N6O4/c1-19(2,3)24(18(28)29)11-16(26)25-14-7-5-4-6-12(14)8-15(25)17(27)20-9-13-10-21-23-22-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,27)(H,28,29)(H,21,22,23)
InChIKeyYRWQETUOHXCJJF-UHFFFAOYSA-N
XLogP1.16
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]ethyl]carbamic acid
CID 130276100
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]pentanoic acid
CID 130276110
(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-2,3-dihydroindole-2-carboxylic acid;(2S)-1-[2-[[(2S)-2-[(2S)-butan-2-yl]-4-oxo-5-phenylpentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide;3H-pyrazol-4-ylmethanamine
CID 162098692
(2S)-1-acetyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 92710280
(2S,11S)-11-(tert-butylamino)-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 153411909
6-methoxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-N-(2H-triazol-4-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953481
1-benzoyl-N-[(4-ethylphenyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 20954736
N-[(4-methylsulfanylphenyl)methyl]-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 20954542
1-acetyl-N-[2-(dimethylamino)ethyl]-2,3-dihydroindole-2-carboxamide
CID 53299064
(2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953275
(2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 175898915
(2S)-1-acetyl-N-[(2-pyrrolidin-1-yl-3-pyridinyl)methyl]-2,3-dihydroindole-2-carboxamide
CID 155952931

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid (CID 118953249) is tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid is CC(C)(C)N(CC(=O)N1c2ccccc2CC1C(=O)NCc1cn[nH]n1)C(=O)O.
What is the InChIKey of tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid?
The InChIKey is YRWQETUOHXCJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-19(2,3)24(18(28)29)11-16(26)25-14-7-5-4-6-12(14)8-15(25)17(27)20-9-13-10-21-23-22-13/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,27)(H,28,29)(H,21,22,23).
What are the key properties of tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid?
tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid has a molecular weight of 400.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-oxo-2-[2-(2H-triazol-4-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 118953249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).