5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide

C28H40ClN5O2 — CID 69329111

About 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 69329111) has the molecular formula C28H40ClN5O2 and a molecular weight of 514.11 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 69329111
• Molecular Formula: C28H40ClN5O2
• Molecular Weight: 514.11 g/mol
• Exact Mass: 513.29
• IUPAC Name: 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide
• SMILES: CN1CCC(C2CCN(C(=O)[C@@](C)(NC(=O)c3cc4cc(Cl)ccc4[nH]3)N3CCCCC3)CC2)CC1
• InChI: InChI=1S/C28H40ClN5O2/c1-28(34-12-4-3-5-13-34,31-26(35)25-19-22-18-23(29)6-7-24(22)30-25)27(36)33-16-10-21(11-17-33)20-8-14-32(2)15-9-20/h6-7,18-21,30H,3-5,8-17H2,1-2H3,(H,31,35)/t28-/m0/s1
• InChIKey: OKKFZNCFQPIMJJ-NDEPHWFRSA-N
• XLogP: 4.33
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.11
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide (CID 69329111) is 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide is CN1CCC(C2CCN(C(=O)[C@@](C)(NC(=O)c3cc4cc(Cl)ccc4[nH]3)N3CCCCC3)CC2)CC1.

What is the InChIKey of 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is OKKFZNCFQPIMJJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H40ClN5O2/c1-28(34-12-4-3-5-13-34,31-26(35)25-19-22-18-23(29)6-7-24(22)30-25)27(36)33-16-10-21(11-17-33)20-8-14-32(2)15-9-20/h6-7,18-21,30H,3-5,8-17H2,1-2H3,(H,31,35)/t28-/m0/s1.

What are the key properties of 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide?

5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 514.11 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxo-2-piperidin-1-ylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 69329111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).