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

C30H41ClN6O3 — CID 156649886

About 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

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 (PubChem CID 156649886) has the molecular formula C30H41ClN6O3 and a molecular weight of 569.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156649886
• Molecular Formula: C30H41ClN6O3
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.29
• IUPAC Name: 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
• SMILES: C=C1N(Cc2nc3ccc(Cl)cc3n2NC=O)c2cnccc2C12CCC(C(=O)OC(C)C)CC2.CC.CNC
• InChI: InChI=1S/C26H28ClN5O3.C2H7N.C2H6/c1-16(2)35-25(34)18-6-9-26(10-7-18)17(3)31(23-13-28-11-8-20(23)26)14-24-30-21-5-4-19(27)12-22(21)32(24)29-15-33;1-3-2;1-2/h4-5,8,11-13,15-16,18H,3,6-7,9-10,14H2,1-2H3,(H,29,33);3H,1-2H3;1-2H3
• InChIKey: OAVUZTXEAIXBBW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.15
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C1N(Cc2nc3ccc(Cl)cc3n2NC=O)c2cnccc2C12CCC(C(=O)OC(C)C)CC2.CC.CNC.

What is the InChIKey of 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?

The InChIKey is OAVUZTXEAIXBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3.C2H7N.C2H6/c1-16(2)35-25(34)18-6-9-26(10-7-18)17(3)31(23-13-28-11-8-20(23)26)14-24-30-21-5-4-19(27)12-22(21)32(24)29-15-33;1-3-2;1-2/h4-5,8,11-13,15-16,18H,3,6-7,9-10,14H2,1-2H3,(H,29,33);3H,1-2H3;1-2H3.

What are the key properties of 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?

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 has a molecular weight of 569.15 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156649886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).