(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide

C21H21N3O — CID 124608114

IUPAC(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
SMILESCn1c(CNC(=O)[C@@H]2C[C@@]23CCc2ccccc23)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-24-18-9-5-4-8-17(18)23-19(24)13-22-20(25)16-12-21(16)11-10-14-6-2-3-7-15(14)21/h2-9,16H,10-13H2,1H3,(H,22,25)/t16-,21+/m0/s1
InChIKeyIUPVYSVVVKKCIM-HRAATJIYSA-N
MW331.42 g/mol
LogP3.09
Rot. Bonds3

About (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide

(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide (PubChem CID 124608114) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
PubChem CID124608114
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
SMILESCn1c(CNC(=O)[C@@H]2C[C@@]23CCc2ccccc23)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-24-18-9-5-4-8-17(18)23-19(24)13-22-20(25)16-12-21(16)11-10-14-6-2-3-7-15(14)21/h2-9,16H,10-13H2,1H3,(H,22,25)/t16-,21+/m0/s1
InChIKeyIUPVYSVVVKKCIM-HRAATJIYSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide (CID 124608114) is (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide is Cn1c(CNC(=O)[C@@H]2C[C@@]23CCc2ccccc23)nc2ccccc21.
What is the InChIKey of (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
The InChIKey is IUPVYSVVVKKCIM-HRAATJIYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-24-18-9-5-4-8-17(18)23-19(24)13-22-20(25)16-12-21(16)11-10-14-6-2-3-7-15(14)21/h2-9,16H,10-13H2,1H3,(H,22,25)/t16-,21+/m0/s1.
What are the key properties of (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide?
(1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide has a molecular weight of 331.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3S)-N-[(1-methylbenzimidazol-2-yl)methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 124608114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).