tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate

C23H32N4O3 — CID 10982532

IUPACtert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
SMILESCCCc1cnc([C@@H]2Cc3ccccc3N2C(=O)[C@H](CC)NC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C23H32N4O3/c1-6-10-16-14-24-20(25-16)19-13-15-11-8-9-12-18(15)27(19)21(28)17(7-2)26-22(29)30-23(3,4)5/h8-9,11-12,14,17,19H,6-7,10,13H2,1-5H3,(H,24,25)(H,26,29)/t17-,19-/m0/s1
InChIKeyXYLJGBPUCOYCIS-HKUYNNGSSA-N
MW412.53 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate (PubChem CID 10982532) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
PubChem CID10982532
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate
SMILESCCCc1cnc([C@@H]2Cc3ccccc3N2C(=O)[C@H](CC)NC(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C23H32N4O3/c1-6-10-16-14-24-20(25-16)19-13-15-11-8-9-12-18(15)27(19)21(28)17(7-2)26-22(29)30-23(3,4)5/h8-9,11-12,14,17,19H,6-7,10,13H2,1-5H3,(H,24,25)(H,26,29)/t17-,19-/m0/s1
InChIKeyXYLJGBPUCOYCIS-HKUYNNGSSA-N
XLogP4.30
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
CID 58720115
1-[5-fluoro-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]ethanone
CID 58768600
tert-butyl N-[2-[2-(4-acetyl-5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 58720172
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydrobenzo[f]indole-2-carboxylate
CID 69489898
(2R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-phenylmethoxy-2,3-dihydroindole-2-carboxylic acid
CID 20716548
2-(5-ethyl-1H-imidazol-2-yl)-N-(2-methylphenyl)-2,3-dihydroindole-1-carboxamide;formaldehyde
CID 142244358
(2S)-3-(2-cyclopropyl-1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11587430
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953337
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoate
CID 118953340
1-[2-(5-ethyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]propan-2-amine
CID 58720157
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate (CID 10982532) is tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate is CCCc1cnc([C@@H]2Cc3ccccc3N2C(=O)[C@H](CC)NC(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?
The InChIKey is XYLJGBPUCOYCIS-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-6-10-16-14-24-20(25-16)19-13-15-11-8-9-12-18(15)27(19)21(28)17(7-2)26-22(29)30-23(3,4)5/h8-9,11-12,14,17,19H,6-7,10,13H2,1-5H3,(H,24,25)(H,26,29)/t17-,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-(5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10982532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).