1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C25H28ClFN4O3S — CID 146592950

IUPAC1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESCCS(=O)(=O)CCNCCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(Cl)ccc21
InChIInChI=1S/C25H28ClFN4O3S/c1-2-35(33,34)13-11-28-10-3-12-30-21-7-4-17(26)14-20(21)29-23(30)16-31-22-15-18(27)5-6-19(22)25(8-9-25)24(31)32/h4-7,14-15,28H,2-3,8-13,16H2,1H3
InChIKeyHPPQKQZHCKATBR-UHFFFAOYSA-N
MW519.04 g/mol
LogP3.82
Rot. Bonds10

About 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 146592950) has the molecular formula C25H28ClFN4O3S and a molecular weight of 519.04 g/mol. Its IUPAC name is 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID146592950
Molecular FormulaC25H28ClFN4O3S
Molecular Weight519.04 g/mol
Exact Mass518.16
IUPAC Name1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESCCS(=O)(=O)CCNCCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(Cl)ccc21
InChIInChI=1S/C25H28ClFN4O3S/c1-2-35(33,34)13-11-28-10-3-12-30-21-7-4-17(26)14-20(21)29-23(30)16-31-22-15-18(27)5-6-19(22)25(8-9-25)24(31)32/h4-7,14-15,28H,2-3,8-13,16H2,1H3
InChIKeyHPPQKQZHCKATBR-UHFFFAOYSA-N
XLogP3.82
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6'-fluoro-1'-[[5-fluoro-1-[3-(2-methylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 146592967
1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one
CID 90131615
6'-fluoro-1'-[[5-fluoro-1-[3-(4-methylsulfonylpiperazin-1-yl)propyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 146592956
2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)benzimidazole-5-carboxylic acid
CID 164626414
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 164517653
tert-butyl 4-[5-chloro-2-[(6'-fluoro-2'-oxospiro[cyclobutane-1,3'-indole]-1'-yl)methyl]benzimidazol-1-yl]piperidine-1-carboxylate
CID 164517649
tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131619
1-[(3-methoxy-3-oxopropyl)sulfonylamino]propan-2-yl 1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 156649922
1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-quinoxalin-6-ylsulfonylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 90131521
1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 156649904
4-[5-chloro-2-[(1',1'-dihydroxy-2-oxospiro[pyrrolo[2,3-c]pyridine-3,4'-thiane]-1-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 129202309
1-[[5-chloro-1-(oxan-4-yl)benzimidazol-2-yl]methyl]-3,3,6-trifluoroindol-2-one
CID 142609079

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 146592950) is 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is CCS(=O)(=O)CCNCCCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(Cl)ccc21.
What is the InChIKey of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is HPPQKQZHCKATBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3S/c1-2-35(33,34)13-11-28-10-3-12-30-21-7-4-17(26)14-20(21)29-23(30)16-31-22-15-18(27)5-6-19(22)25(8-9-25)24(31)32/h4-7,14-15,28H,2-3,8-13,16H2,1H3.
What are the key properties of 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 519.04 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-[3-(2-ethylsulfonylethylamino)propyl]benzimidazol-2-yl]methyl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 146592950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).