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

C24H29ClN6 — CID 156649704

IUPACN-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
SMILESC=C(CC)Nn1c(CN2C(=C)C3(CCC3)c3ccncc32)nc2ccc(Cl)cc21.CN
InChIInChI=1S/C23H24ClN5.CH5N/c1-4-15(2)27-29-20-12-17(24)6-7-19(20)26-22(29)14-28-16(3)23(9-5-10-23)18-8-11-25-13-21(18)28;1-2/h6-8,11-13,27H,2-5,9-10,14H2,1H3;2H2,1H3
InChIKeyDYRNDLSRTGMLKU-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.08
Rot. Bonds5

About 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

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 (PubChem CID 156649704) has the molecular formula C24H29ClN6 and a molecular weight of 436.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID156649704
Molecular FormulaC24H29ClN6
Molecular Weight436.99 g/mol
Exact Mass436.21
IUPAC NameN-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
SMILESC=C(CC)Nn1c(CN2C(=C)C3(CCC3)c3ccncc32)nc2ccc(Cl)cc21.CN
InChIInChI=1S/C23H24ClN5.CH5N/c1-4-15(2)27-29-20-12-17(24)6-7-19(20)26-22(29)14-28-16(3)23(9-5-10-23)18-8-11-25-13-21(18)28;1-2/h6-8,11-13,27H,2-5,9-10,14H2,1H3;2H2,1H3
InChIKeyDYRNDLSRTGMLKU-UHFFFAOYSA-N
XLogP5.08
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
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
[[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-[6-chloro-2-[(3-ethyl-2-oxo-3-propylpyrrolo[2,3-c]pyridin-1-yl)methyl]benzimidazol-1-yl]-3-methylurea;ethane
CID 156649603
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
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-cyclobutylbenzimidazol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089667
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC)Nn1c(CN2C(=C)C3(CCC3)c3ccncc32)nc2ccc(Cl)cc21.CN.
What is the InChIKey of 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?
The InChIKey is DYRNDLSRTGMLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5.CH5N/c1-4-15(2)27-29-20-12-17(24)6-7-19(20)26-22(29)14-28-16(3)23(9-5-10-23)18-8-11-25-13-21(18)28;1-2/h6-8,11-13,27H,2-5,9-10,14H2,1H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 436.99 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156649704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).