3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one

C27H31N5O — CID 95856296

About 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one

3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one (PubChem CID 95856296) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one
• PubChem CID: 95856296
• Molecular Formula: C27H31N5O
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.25
• IUPAC Name: 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one
• SMILES: CCc1nccn1CCC(=O)N1CCC[C@H](c2[nH]c3ccc(C)cc3c2-c2ccncc2)C1
• InChI: InChI=1S/C27H31N5O/c1-3-24-29-13-16-31(24)15-10-25(33)32-14-4-5-21(18-32)27-26(20-8-11-28-12-9-20)22-17-19(2)6-7-23(22)30-27/h6-9,11-13,16-17,21,30H,3-5,10,14-15,18H2,1-2H3/t21-/m0/s1
• InChIKey: SBYZYISQQZSAKO-NRFANRHFSA-N
• XLogP: 5.09
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one (CID 95856296) is 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one is CCc1nccn1CCC(=O)N1CCC[C@H](c2[nH]c3ccc(C)cc3c2-c2ccncc2)C1.

What is the InChIKey of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one?

The InChIKey is SBYZYISQQZSAKO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N5O/c1-3-24-29-13-16-31(24)15-10-25(33)32-14-4-5-21(18-32)27-26(20-8-11-28-12-9-20)22-17-19(2)6-7-23(22)30-27/h6-9,11-13,16-17,21,30H,3-5,10,14-15,18H2,1-2H3/t21-/m0/s1.

What are the key properties of 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one?

3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one has a molecular weight of 441.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-ethylimidazol-1-yl)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95856296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).