acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium

C22H24ClN5O2U — CID 156649611

IUPACacetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium
SMILESC=C1N(Cc2nc3cc(Cl)ccc3n2NC)c2cnccc2C12CCC2.CC(=O)O.[U]
InChIInChI=1S/C20H20ClN5.C2H4O2.U/c1-13-20(7-3-8-20)15-6-9-23-11-18(15)25(13)12-19-24-16-10-14(21)4-5-17(16)26(19)22-2;1-2(3)4;/h4-6,9-11,22H,1,3,7-8,12H2,2H3;1H3,(H,3,4);
InChIKeyOFXGUTKUDKZBKD-UHFFFAOYSA-N
MW663.95 g/mol
LogP4.30
Rot. Bonds3

About acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium

acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium (PubChem CID 156649611) has the molecular formula C22H24ClN5O2U and a molecular weight of 663.95 g/mol. Its IUPAC name is acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium.

Molecular Properties

Compound Nameacetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium
PubChem CID156649611
Molecular FormulaC22H24ClN5O2U
Molecular Weight663.95 g/mol
Exact Mass663.21
IUPAC Nameacetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium
SMILESC=C1N(Cc2nc3cc(Cl)ccc3n2NC)c2cnccc2C12CCC2.CC(=O)O.[U]
InChIInChI=1S/C20H20ClN5.C2H4O2.U/c1-13-20(7-3-8-20)15-6-9-23-11-18(15)25(13)12-19-24-16-10-14(21)4-5-17(16)26(19)22-2;1-2(3)4;/h4-6,9-11,22H,1,3,7-8,12H2,2H3;1H3,(H,3,4);
InChIKeyOFXGUTKUDKZBKD-UHFFFAOYSA-N
XLogP4.30
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.95
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
[[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
ethane;ethenamine;5-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine
CID 156649699
1'-[(5-chloro-1-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
(Z)-2-amino-1-[1'-[[5-chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-2'-methylidenespiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-1-yl]-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylimino]but-2-en-1-one
CID 156649818
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
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-[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
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-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 156649904

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium?
The IUPAC name of 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) is acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium.
What is the SMILES notation for acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium?
The canonical SMILES for acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium is C=C1N(Cc2nc3cc(Cl)ccc3n2NC)c2cnccc2C12CCC2.CC(=O)O.[U].
What is the InChIKey of acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium?
The InChIKey is OFXGUTKUDKZBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5.C2H4O2.U/c1-13-20(7-3-8-20)15-6-9-23-11-18(15)25(13)12-19-24-16-10-14(21)4-5-17(16)26(19)22-2;1-2(3)4;/h4-6,9-11,22H,1,3,7-8,12H2,2H3;1H3,(H,3,4);.
What are the key properties of acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium?
acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium has a molecular weight of 663.95 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-chloro-N-methyl-2-[(2'-methylidenespiro[cyclobutane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]benzimidazol-1-amine;uranium is sourced from PubChem (CID 156649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).