N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide

C₃₆H₃₃N₅O₃ — CID 123599357

About N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide

N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide (PubChem CID 123599357) has the molecular formula C₃₆H₃₃N₅O₃ and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide
• PubChem CID: 123599357
• Molecular Formula: C₃₆H₃₃N₅O₃
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.26
• IUPAC Name: N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide
• SMILES: CN(C(=O)c1ccc2[nH]ccc2c1)c1ccc(-n2ccc3cc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)ccc32)cc1
• InChI: InChI=1S/C36H33N5O3/c1-39(36(44)27-4-12-33-25(22-27)14-18-37-33)29-8-10-31(11-9-29)41-21-15-26-23-28(5-13-34(26)41)38-35(43)24-2-6-30(7-3-24)40-19-16-32(42)17-20-40/h2-15,18,21-23,32,37,42H,16-17,19-20H2,1H3,(H,38,43)
• InChIKey: PZIGWXSFYLHZST-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 93.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide?

The IUPAC name of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide (CID 123599357) is N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide.

What is the SMILES notation for N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide?

The canonical SMILES for N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide is CN(C(=O)c1ccc2[nH]ccc2c1)c1ccc(-n2ccc3cc(NC(=O)c4ccc(N5CCC(O)CC5)cc4)ccc32)cc1.

What is the InChIKey of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide?

The InChIKey is PZIGWXSFYLHZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3/c1-39(36(44)27-4-12-33-25(22-27)14-18-37-33)29-8-10-31(11-9-29)41-21-15-26-23-28(5-13-34(26)41)38-35(43)24-2-6-30(7-3-24)40-19-16-32(42)17-20-40/h2-15,18,21-23,32,37,42H,16-17,19-20H2,1H3,(H,38,43).

What are the key properties of N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide?

N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 6.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]phenyl]-N-methyl-1H-indole-5-carboxamide is sourced from PubChem (CID 123599357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123599357 — identifiers, structure, computed properties (public domain)

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