ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate

C40H37ClN2O4 — CID 174933907

About ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate

ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate (PubChem CID 174933907) has the molecular formula C40H37ClN2O4 and a molecular weight of 645.20 g/mol. Its IUPAC name is ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
• PubChem CID: 174933907
• Molecular Formula: C40H37ClN2O4
• Molecular Weight: 645.20 g/mol
• Exact Mass: 644.24
• IUPAC Name: ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate
• SMILES: CCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@]1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21
• InChI: InChI=1S/C40H37ClN2O4/c1-3-46-38(44)37(42-36(30-18-9-5-10-19-30)31-20-11-6-12-21-31)40(47-27-32-22-14-13-15-28(32)2)34-24-23-33(41)25-35(34)43(39(40)45)26-29-16-7-4-8-17-29/h4-25,36-37,42H,3,26-27H2,1-2H3/t37-,40+/m1/s1
• InChIKey: XOJBCWUJXLRZHQ-PJKFIHJXSA-N
• XLogP: 7.92
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.20
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?

The IUPAC name of ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate (CID 174933907) is ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate.

What is the SMILES notation for ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?

The canonical SMILES for ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate is CCOC(=O)[C@@H](NC(c1ccccc1)c1ccccc1)[C@]1(OCc2ccccc2C)C(=O)N(Cc2ccccc2)c2cc(Cl)ccc21.

What is the InChIKey of ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?

The InChIKey is XOJBCWUJXLRZHQ-PJKFIHJXSA-N. The full InChI is InChI=1S/C40H37ClN2O4/c1-3-46-38(44)37(42-36(30-18-9-5-10-19-30)31-20-11-6-12-21-31)40(47-27-32-22-14-13-15-28(32)2)34-24-23-33(41)25-35(34)43(39(40)45)26-29-16-7-4-8-17-29/h4-25,36-37,42H,3,26-27H2,1-2H3/t37-,40+/m1/s1.

What are the key properties of ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate?

ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate has a molecular weight of 645.20 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(benzhydrylamino)-2-[(3S)-1-benzyl-6-chloro-3-[(2-methylphenyl)methoxy]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 174933907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).