tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

C28H34ClN5O5S — CID 90131619

IUPACtert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCS(C)(=O)=O)c1cnccc12
InChIInChI=1S/C28H34ClN5O5S/c1-27(2,3)39-26(36)32-13-9-28(10-14-32)20-8-11-30-17-23(20)34(25(28)35)18-24-31-21-16-19(29)6-7-22(21)33(24)12-5-15-40(4,37)38/h6-8,11,16-17H,5,9-10,12-15,18H2,1-4H3
InChIKeyQENMDYXQFJKBSK-UHFFFAOYSA-N
MW588.13 g/mol
LogP4.33
Rot. Bonds6

About tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate

tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate (PubChem CID 90131619) has the molecular formula C28H34ClN5O5S and a molecular weight of 588.13 g/mol. Its IUPAC name is tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
PubChem CID90131619
Molecular FormulaC28H34ClN5O5S
Molecular Weight588.13 g/mol
Exact Mass587.20
IUPAC Nametert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCS(C)(=O)=O)c1cnccc12
InChIInChI=1S/C28H34ClN5O5S/c1-27(2,3)39-26(36)32-13-9-28(10-14-32)20-8-11-30-17-23(20)34(25(28)35)18-24-31-21-16-19(29)6-7-22(21)33(24)12-5-15-40(4,37)38/h6-8,11,16-17H,5,9-10,12-15,18H2,1-4H3
InChIKeyQENMDYXQFJKBSK-UHFFFAOYSA-N
XLogP4.33
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.13
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[(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
ethyl 1'-[[6-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 156650018
tert-butyl 1'-[[5-chloro-1-(3-cyanopropyl)indol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131535
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
tert-butyl 1'-[[5-ethyl-1-[4-[2-[2-[2-[2-(4-prop-2-ynylpiperazin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 155743101
1'-[[5-chloro-1-[4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]butyl]benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 156649650
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one
CID 90131615
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
4-[2-[(3-amino-2'-oxospiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]-5-chlorobenzimidazol-1-yl]butanenitrile
CID 161140779
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The IUPAC name of 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) is tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate.
What is the SMILES notation for tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The canonical SMILES for tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)N(Cc1nc3cc(Cl)ccc3n1CCCS(C)(=O)=O)c1cnccc12.
What is the InChIKey of tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
The InChIKey is QENMDYXQFJKBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5S/c1-27(2,3)39-26(36)32-13-9-28(10-14-32)20-8-11-30-17-23(20)34(25(28)35)18-24-31-21-16-19(29)6-7-22(21)33(24)12-5-15-40(4,37)38/h6-8,11,16-17H,5,9-10,12-15,18H2,1-4H3.
What are the key properties of tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate?
tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate has a molecular weight of 588.13 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate is sourced from PubChem (CID 90131619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).