3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide

C32H30F2N4O3 — CID 135215727

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide (PubChem CID 135215727) has the molecular formula C32H30F2N4O3 and a molecular weight of 556.61 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
• PubChem CID: 135215727
• Molecular Formula: C32H30F2N4O3
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)c1
• InChI: InChI=1S/C32H30F2N4O3/c1-38(2)32(41)21-6-3-5-20(14-21)26-7-4-10-35-31(26)29(13-19-11-23(33)16-24(34)12-19)37-30(40)15-22-18-36-28-9-8-25(39)17-27(22)28/h3-12,14,16-18,29-30,36-37,39-40H,13,15H2,1-2H3/t29-,30?/m0/s1
• InChIKey: NHYZXNJDOPPUNB-UFXYQILXSA-N
• XLogP: 5.35
• TPSA: 101.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide (CID 135215727) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(O)Cc2c[nH]c3ccc(O)cc23)c1.

What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?

The InChIKey is NHYZXNJDOPPUNB-UFXYQILXSA-N. The full InChI is InChI=1S/C32H30F2N4O3/c1-38(2)32(41)21-6-3-5-20(14-21)26-7-4-10-35-31(26)29(13-19-11-23(33)16-24(34)12-19)37-30(40)15-22-18-36-28-9-8-25(39)17-27(22)28/h3-12,14,16-18,29-30,36-37,39-40H,13,15H2,1-2H3/t29-,30?/m0/s1.

What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide?

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide has a molecular weight of 556.61 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[1-hydroxy-2-(5-hydroxy-1H-indol-3-yl)ethyl]amino]ethyl]-3-pyridinyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 135215727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).