1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

C26H26ClN5O — CID 134286975

IUPAC1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESC=CC#CCCCn1c(CN2C(=O)C3(CCNCC3)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C26H26ClN5O/c1-2-3-4-5-6-15-31-22-8-7-19(27)16-21(22)30-24(31)18-32-23-17-29-12-9-20(23)26(25(32)33)10-13-28-14-11-26/h2,7-9,12,16-17,28H,1,5-6,10-11,13-15,18H2
InChIKeyMTWJAIIANPUTOK-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.22
Rot. Bonds5

About 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 134286975) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID134286975
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESC=CC#CCCCn1c(CN2C(=O)C3(CCNCC3)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C26H26ClN5O/c1-2-3-4-5-6-15-31-22-8-7-19(27)16-21(22)30-24(31)18-32-23-17-29-12-9-20(23)26(25(32)33)10-13-28-14-11-26/h2,7-9,12,16-17,28H,1,5-6,10-11,13-15,18H2
InChIKeyMTWJAIIANPUTOK-UHFFFAOYSA-N
XLogP4.22
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
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-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2'-oxospiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 90131619
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
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
1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-methylspiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one;3-[2-[2-[2-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]propanal
CID 156649882
carbanide;[5-chloro-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]azanide;ethane;yttrium
CID 156649643
1'-[[5-chloro-1-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
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

Frequently Asked Questions

What is the IUPAC name of 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 134286975) is 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is C=CC#CCCCn1c(CN2C(=O)C3(CCNCC3)c3ccncc32)nc2cc(Cl)ccc21.
What is the InChIKey of 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is MTWJAIIANPUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-2-3-4-5-6-15-31-22-8-7-19(27)16-21(22)30-24(31)18-32-23-17-29-12-9-20(23)26(25(32)33)10-13-28-14-11-26/h2,7-9,12,16-17,28H,1,5-6,10-11,13-15,18H2.
What are the key properties of 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 459.98 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(5-chloro-1-hept-6-en-4-ynylbenzimidazol-2-yl)methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 134286975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).