tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate

C23H25ClN4O3 — CID 58720115

IUPACtert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H25ClN4O3/c1-13(25-22(30)31-23(2,3)4)21(29)28-18-8-6-5-7-14(18)11-19(28)20-26-16-10-9-15(24)12-17(16)27-20/h5-10,12-13,19H,11H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyLAUPHOVDCOPAIM-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.76
Rot. Bonds3

About tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 58720115) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID58720115
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Nametert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C23H25ClN4O3/c1-13(25-22(30)31-23(2,3)4)21(29)28-18-8-6-5-7-14(18)11-19(28)20-26-16-10-9-15(24)12-17(16)27-20/h5-10,12-13,19H,11H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyLAUPHOVDCOPAIM-UHFFFAOYSA-N
XLogP4.76
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 58720192
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
CID 58720123
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
tert-butyl N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 67048287
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2,3-dihydroindole-2-carboxylate
CID 86612047
tert-butyl N-[3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxobutan-2-yl]carbamate
CID 110427478
[2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 69256155
methyl N-[1-[2-(6-bromo-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123917193
tert-butyl N-[1-(6-methyl-1H-benzimidazol-2-yl)ethyl]carbamate
CID 69315401
tert-butyl N-[2-[2-(4-acetyl-5-propyl-1H-imidazol-2-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl]carbamate
CID 58720172
[1-[(2S)-2-[6-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 135314789
(2R)-2-(6-chlorobenzotriazol-1-yl)oxy-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 40901090

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate (CID 58720115) is tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is LAUPHOVDCOPAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-13(25-22(30)31-23(2,3)4)21(29)28-18-8-6-5-7-14(18)11-19(28)20-26-16-10-9-15(24)12-17(16)27-20/h5-10,12-13,19H,11H2,1-4H3,(H,25,30)(H,26,27).
What are the key properties of tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 440.93 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(6-chloro-1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 58720115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).