1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane

C24H31ClN6O2 — CID 156649603

IUPAC1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane
SMILESCC.CCCC1(CC)C(=O)N(Cc2nc3ccc(Cl)cc3n2NC(=O)NC)c2cnccc21
InChIInChI=1S/C22H25ClN6O2.C2H6/c1-4-9-22(5-2)15-8-10-25-12-18(15)28(20(22)30)13-19-26-16-7-6-14(23)11-17(16)29(19)27-21(31)24-3;1-2/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,24,27,31);1-2H3
InChIKeyDYXSLWXMVDZCBK-UHFFFAOYSA-N
MW471.01 g/mol
LogP4.99
Rot. Bonds6

About 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane

1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane (PubChem CID 156649603) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane.

Molecular Properties

Compound Name1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane
PubChem CID156649603
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane
SMILESCC.CCCC1(CC)C(=O)N(Cc2nc3ccc(Cl)cc3n2NC(=O)NC)c2cnccc21
InChIInChI=1S/C22H25ClN6O2.C2H6/c1-4-9-22(5-2)15-8-10-25-12-18(15)28(20(22)30)13-19-26-16-7-6-14(23)11-17(16)29(19)27-21(31)24-3;1-2/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,24,27,31);1-2H3
InChIKeyDYXSLWXMVDZCBK-UHFFFAOYSA-N
XLogP4.99
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-but-1-en-2-yl-6-chloro-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;methanamine
CID 156649704
1-[[7-chloro-4-[(3E)-penta-1,3-dien-3-yl]isoquinolin-3-yl]methyl]-3-ethyl-3-propylpyrrolo[2,3-c]pyridin-2-one
CID 134305818
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
[[6-chloro-2-[(2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-yl]amino]carbamoyl-(hydroxymethyl)-dimethylphosphanium;ethane
CID 155743025
ethane;N-methylmethanamine;propan-2-yl 1'-[(6-chloro-1-formamidobenzimidazol-2-yl)methyl]-2'-methylidenespiro[cyclohexane-4,3'-pyrrolo[2,3-c]pyridine]-1-carboxylate
CID 156649886
acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium
CID 156649611
1'-[(5-chloro-1-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
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
3-ethyl-1-[(6-methyl-1H-benzimidazol-2-yl)methyl]-2-methylidene-3-propylpyrrolo[2,3-c]pyridine
CID 156650084
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'-[(6-chloro-1-pentylbenzimidazol-2-yl)methyl]-N-(4,4-dimethylpentan-2-yl)-N-methyl-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-amine;ethane;ethene
CID 156650098

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane?
The IUPAC name of 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane (CID 156649603) is 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane.
What is the SMILES notation for 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane?
The canonical SMILES for 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane is CC.CCCC1(CC)C(=O)N(Cc2nc3ccc(Cl)cc3n2NC(=O)NC)c2cnccc21.
What is the InChIKey of 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane?
The InChIKey is DYXSLWXMVDZCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2.C2H6/c1-4-9-22(5-2)15-8-10-25-12-18(15)28(20(22)30)13-19-26-16-7-6-14(23)11-17(16)29(19)27-21(31)24-3;1-2/h6-8,10-12H,4-5,9,13H2,1-3H3,(H2,24,27,31);1-2H3.
What are the key properties of 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane?
1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane has a molecular weight of 471.01 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane is sourced from PubChem (CID 156649603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).