1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

C49H46N2O6 — CID 23777156

About 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate

1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (PubChem CID 23777156) has the molecular formula C49H46N2O6 and a molecular weight of 758.92 g/mol. Its IUPAC name is 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.

Molecular Properties

• Compound Name: 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
• PubChem CID: 23777156
• Molecular Formula: C49H46N2O6
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.34
• IUPAC Name: 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate
• SMILES: C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C49H46N2O6/c1-4-12-45(57-34(3)53)47-46(50(48(54)38-21-19-33(2)20-22-38)32-40-17-10-16-37-15-8-9-18-42(37)40)43-31-41(56-30-11-29-52)27-28-44(43)51(47)49(55)39-25-23-36(24-26-39)35-13-6-5-7-14-35/h4-10,13-28,31,45-47,52H,1,11-12,29-30,32H2,2-3H3/t45?,46-,47+/m0/s1
• InChIKey: HTGCWGIMENTBRO-MKISUTETSA-N
• XLogP: 9.50
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

The IUPAC name of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate (CID 23777156) is 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate.

What is the SMILES notation for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

The canonical SMILES for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is C=CCC(OC(C)=O)[C@@H]1[C@@H](N(Cc2cccc3ccccc23)C(=O)c2ccc(C)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

The InChIKey is HTGCWGIMENTBRO-MKISUTETSA-N. The full InChI is InChI=1S/C49H46N2O6/c1-4-12-45(57-34(3)53)47-46(50(48(54)38-21-19-33(2)20-22-38)32-40-17-10-16-37-15-8-9-18-42(37)40)43-31-41(56-30-11-29-52)27-28-44(43)51(47)49(55)39-25-23-36(24-26-39)35-13-6-5-7-14-35/h4-10,13-28,31,45-47,52H,1,11-12,29-30,32H2,2-3H3/t45?,46-,47+/m0/s1.

What are the key properties of 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate?

1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate has a molecular weight of 758.92 g/mol, XLogP of 9.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S)-5-(3-hydroxypropoxy)-3-[(4-methylbenzoyl)-(naphthalen-1-ylmethyl)amino]-1-(4-phenylbenzoyl)-2,3-dihydroindol-2-yl]but-3-enyl acetate is sourced from PubChem (CID 23777156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).