[2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium

C22H21ClN3O+ — CID 178039225

IUPAC[2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium
SMILESC=[N+](C)C(=O)c1cccc(C2CC2)c1[C@H]1CCc2nc3ccc(Cl)cc3n21
InChIInChI=1S/C22H21ClN3O/c1-25(2)22(27)16-5-3-4-15(13-6-7-13)21(16)18-10-11-20-24-17-9-8-14(23)12-19(17)26(18)20/h3-5,8-9,12-13,18H,1,6-7,10-11H2,2H3/q+1/t18-/m1/s1
InChIKeyXFZBFEDVWIBZPT-GOSISDBHSA-N
MW378.88 g/mol
LogP4.59
Rot. Bonds3

About [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium

[2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium (PubChem CID 178039225) has the molecular formula C22H21ClN3O+ and a molecular weight of 378.88 g/mol. Its IUPAC name is [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium.

Molecular Properties

Compound Name[2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium
PubChem CID178039225
Molecular FormulaC22H21ClN3O+
Molecular Weight378.88 g/mol
Exact Mass378.14
IUPAC Name[2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium
SMILESC=[N+](C)C(=O)c1cccc(C2CC2)c1[C@H]1CCc2nc3ccc(Cl)cc3n21
InChIInChI=1S/C22H21ClN3O/c1-25(2)22(27)16-5-3-4-15(13-6-7-13)21(16)18-10-11-20-24-17-9-8-14(23)12-19(17)26(18)20/h3-5,8-9,12-13,18H,1,6-7,10-11H2,2H3/q+1/t18-/m1/s1
InChIKeyXFZBFEDVWIBZPT-GOSISDBHSA-N
XLogP4.59
TPSA37.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-3-azido-1-(2-bromo-6-cyclopropylphenyl)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 178039481
6-chloro-2-(chloromethyl)-1-cyclopentylbenzimidazole
CID 115470830
6-chloro-2-cyclopropyl-1-methylbenzimidazole
CID 46310330
5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 115471621
2-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3-fluorophenol
CID 136789763
4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
CID 115472319
N-methyl-4-(1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)benzamide;molecular hydrogen
CID 145171921
2-(6-chloro-1-cyclopentylbenzimidazol-2-yl)sulfanylacetic acid
CID 115470231
2-[(1R)-7-[2-(3-cyano-1-hydroxy-3-methylcyclobutyl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-(difluoromethoxy)-N-methylbenzamide
CID 166856180
[4-[(1R)-1-[5-chloro-2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]phenyl]-imino-methyl-oxo-λ6-sulfane
CID 162595640
N-[(6-chloro-1-cyclopentylbenzimidazol-2-yl)methyl]-3-methyl-N-(2-methylpropyl)benzamide
CID 18733761
6-chloro-2-(1-chloroethyl)-1-cyclobutylbenzimidazole
CID 115471442

Frequently Asked Questions

What is the IUPAC name of [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium?
The IUPAC name of [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium (CID 178039225) is [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium.
What is the SMILES notation for [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium?
The canonical SMILES for [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium is C=[N+](C)C(=O)c1cccc(C2CC2)c1[C@H]1CCc2nc3ccc(Cl)cc3n21.
What is the InChIKey of [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium?
The InChIKey is XFZBFEDVWIBZPT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN3O/c1-25(2)22(27)16-5-3-4-15(13-6-7-13)21(16)18-10-11-20-24-17-9-8-14(23)12-19(17)26(18)20/h3-5,8-9,12-13,18H,1,6-7,10-11H2,2H3/q+1/t18-/m1/s1.
What are the key properties of [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium?
[2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium has a molecular weight of 378.88 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R)-7-chloro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]-3-cyclopropylbenzoyl]-methyl-methylideneazanium is sourced from PubChem (CID 178039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).