N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide

C31H39FN2O3 — CID 90933678

About N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide

N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (PubChem CID 90933678) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
• PubChem CID: 90933678
• Molecular Formula: C31H39FN2O3
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.29
• IUPAC Name: N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide
• SMILES: CCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)c3ccccc3n2C(C)C)OC(C)(C)O1
• InChI: InChI=1S/C31H39FN2O3/c1-6-7-18-33-29(35)20-25-19-24(36-31(4,5)37-25)16-17-28-30(22-12-14-23(32)15-13-22)26-10-8-9-11-27(26)34(28)21(2)3/h8-17,21,24-25H,6-7,18-20H2,1-5H3,(H,33,35)/t24-,25-/m1/s1
• InChIKey: NFZAEZQCXVAZCW-JWQCQUIFSA-N
• XLogP: 7.26
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?

The IUPAC name of N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide (CID 90933678) is N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide.

What is the SMILES notation for N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?

The canonical SMILES for N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is CCCCNC(=O)C[C@H]1C[C@@H](C=Cc2c(-c3ccc(F)cc3)c3ccccc3n2C(C)C)OC(C)(C)O1.

What is the InChIKey of N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?

The InChIKey is NFZAEZQCXVAZCW-JWQCQUIFSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-6-7-18-33-29(35)20-25-19-24(36-31(4,5)37-25)16-17-28-30(22-12-14-23(32)15-13-22)26-10-8-9-11-27(26)34(28)21(2)3/h8-17,21,24-25H,6-7,18-20H2,1-5H3,(H,33,35)/t24-,25-/m1/s1.

What are the key properties of N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide?

N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide has a molecular weight of 506.66 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4R,6S)-6-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide is sourced from PubChem (CID 90933678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).