1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane

C32H41N7O2 — CID 178137632

About 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane

1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane (PubChem CID 178137632) has the molecular formula C32H41N7O2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane.

Molecular Properties

• Compound Name: 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane
• PubChem CID: 178137632
• Molecular Formula: C32H41N7O2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.33
• IUPAC Name: 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane
• SMILES: C/C=C(\C=O)NCc1cnc(-c2ccccc2)[nH]1.C=C1CCC(C(=O)NCc2cc3cnccc3[nH]2)N1C.CCC
• InChI: InChI=1S/C15H18N4O.C14H15N3O.C3H8/c1-10-3-4-14(19(10)2)15(20)17-9-12-7-11-8-16-6-5-13(11)18-12;1-2-12(10-18)15-8-13-9-16-14(17-13)11-6-4-3-5-7-11;1-3-2/h5-8,14,18H,1,3-4,9H2,2H3,(H,17,20);2-7,9-10,15H,8H2,1H3,(H,16,17);3H2,1-2H3/b;12-2+
• InChIKey: WURDSOVUZMDFMI-UKZCJVNYSA-N
• XLogP: 5.47
• TPSA: 118.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane?

The IUPAC name of 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane (CID 178137632) is 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane.

What is the SMILES notation for 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane?

The canonical SMILES for 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane is C/C=C(\C=O)NCc1cnc(-c2ccccc2)[nH]1.C=C1CCC(C(=O)NCc2cc3cnccc3[nH]2)N1C.CCC.

What is the InChIKey of 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane?

The InChIKey is WURDSOVUZMDFMI-UKZCJVNYSA-N. The full InChI is InChI=1S/C15H18N4O.C14H15N3O.C3H8/c1-10-3-4-14(19(10)2)15(20)17-9-12-7-11-8-16-6-5-13(11)18-12;1-2-12(10-18)15-8-13-9-16-14(17-13)11-6-4-3-5-7-11;1-3-2/h5-8,14,18H,1,3-4,9H2,2H3,(H,17,20);2-7,9-10,15H,8H2,1H3,(H,16,17);3H2,1-2H3/b;12-2+;.

What are the key properties of 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane?

1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane has a molecular weight of 555.73 g/mol, XLogP of 5.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-5-methylidene-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)pyrrolidine-2-carboxamide;(E)-2-[(2-phenyl-1H-imidazol-5-yl)methylamino]but-2-enal;propane is sourced from PubChem (CID 178137632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).