tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C22H25N3O3 — CID 166828720

IUPACtert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(Cn3c(=O)[nH]c4ccccc43)cc21
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)24-17-11-10-15-9-8-14(12-16(15)17)13-25-19-7-5-4-6-18(19)23-20(25)26/h4-9,12,17H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyLKBFPJRJVDKAAO-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 166828720) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID166828720
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(Cn3c(=O)[nH]c4ccccc43)cc21
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)24-17-11-10-15-9-8-14(12-16(15)17)13-25-19-7-5-4-6-18(19)23-20(25)26/h4-9,12,17H,10-11,13H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyLKBFPJRJVDKAAO-UHFFFAOYSA-N
XLogP3.89
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 166828720) is tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2ccc(Cn3c(=O)[nH]c4ccccc43)cc21.
What is the InChIKey of tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is LKBFPJRJVDKAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)28-21(27)24-17-11-10-15-9-8-14(12-16(15)17)13-25-19-7-5-4-6-18(19)23-20(25)26/h4-9,12,17H,10-11,13H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2-oxo-3H-benzimidazol-1-yl)methyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 166828720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).