(3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

C27H25N5O3 — CID 168832257

About (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide

(3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (PubChem CID 168832257) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
• PubChem CID: 168832257
• Molecular Formula: C27H25N5O3
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.20
• IUPAC Name: (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CC#N
• InChI: InChI=1S/C27H25N5O3/c1-15-23(29-17(3)25(15)32-24(33)11-12-28)14-21-20-13-19(9-10-22(20)31-27(21)35)26(34)30-16(2)18-7-5-4-6-8-18/h4-10,13-14,16,29H,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b21-14-/t16-/m1/s1
• InChIKey: FJOZLAADTCJEEV-QAIWHXNASA-N
• XLogP: 4.47
• TPSA: 126.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide (CID 168832257) is (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)CC#N.

What is the InChIKey of (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

The InChIKey is FJOZLAADTCJEEV-QAIWHXNASA-N. The full InChI is InChI=1S/C27H25N5O3/c1-15-23(29-17(3)25(15)32-24(33)11-12-28)14-21-20-13-19(9-10-22(20)31-27(21)35)26(34)30-16(2)18-7-5-4-6-8-18/h4-10,13-14,16,29H,11H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/b21-14-/t16-/m1/s1.

What are the key properties of (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide?

(3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[(2-cyanoacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 168832257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).