N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide

C38H35N7O3 — CID 87274240

About N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide

N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide (PubChem CID 87274240) has the molecular formula C38H35N7O3 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide
• PubChem CID: 87274240
• Molecular Formula: C38H35N7O3
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.28
• IUPAC Name: N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide
• SMILES: N#CCNC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
• InChI: InChI=1S/C38H35N7O3/c39-17-18-40-37(47)25-44-19-13-27-23-31(5-11-35(27)44)42-38(48)26-1-7-33(8-2-26)45-22-14-28-24-30(6-12-36(28)45)41-29-3-9-32(10-4-29)43-20-15-34(46)16-21-43/h1-14,19,22-24,34,41,46H,15-16,18,20-21,25H2,(H,40,47)(H,42,48)
• InChIKey: XUZRLFOQNVKVGD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 127.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide?

The IUPAC name of N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide (CID 87274240) is N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide.

What is the SMILES notation for N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide?

The canonical SMILES for N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide is N#CCNC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.

What is the InChIKey of N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide?

The InChIKey is XUZRLFOQNVKVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O3/c39-17-18-40-37(47)25-44-19-13-27-23-31(5-11-35(27)44)42-38(48)26-1-7-33(8-2-26)45-22-14-28-24-30(6-12-36(28)45)41-29-3-9-32(10-4-29)43-20-15-34(46)16-21-43/h1-14,19,22-24,34,41,46H,15-16,18,20-21,25H2,(H,40,47)(H,42,48).

What are the key properties of N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide?

N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide has a molecular weight of 637.74 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(cyanomethylamino)-2-oxoethyl]indol-5-yl]-4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]benzamide is sourced from PubChem (CID 87274240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).