methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate

C33H34Cl2N4O4S — CID 69336309

About methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 69336309) has the molecular formula C33H34Cl2N4O4S and a molecular weight of 653.63 g/mol. Its IUPAC name is methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate
• PubChem CID: 69336309
• Molecular Formula: C33H34Cl2N4O4S
• Molecular Weight: 653.63 g/mol
• Exact Mass: 652.17
• IUPAC Name: methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate
• SMILES: COC(=O)CCc1cnc([C@@H]2CC3CCCCC3N2C(=O)C(Cl)c2ccc(NC(=O)c3cn(C)c4ccccc34)c(Cl)c2)s1
• InChI: InChI=1S/C33H34Cl2N4O4S/c1-38-18-23(22-8-4-6-10-27(22)38)31(41)37-25-13-11-20(15-24(25)34)30(35)33(42)39-26-9-5-3-7-19(26)16-28(39)32-36-17-21(44-32)12-14-29(40)43-2/h4,6,8,10-11,13,15,17-19,26,28,30H,3,5,7,9,12,14,16H2,1-2H3,(H,37,41)/t19?,26?,28-,30?/m0/s1
• InChIKey: JWCLJAPFEKRTQP-UPFBNWQCSA-N
• XLogP: 7.46
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.63
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate?

The IUPAC name of methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate (CID 69336309) is methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate.

What is the SMILES notation for methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate?

The canonical SMILES for methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc([C@@H]2CC3CCCCC3N2C(=O)C(Cl)c2ccc(NC(=O)c3cn(C)c4ccccc34)c(Cl)c2)s1.

What is the InChIKey of methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate?

The InChIKey is JWCLJAPFEKRTQP-UPFBNWQCSA-N. The full InChI is InChI=1S/C33H34Cl2N4O4S/c1-38-18-23(22-8-4-6-10-27(22)38)31(41)37-25-13-11-20(15-24(25)34)30(35)33(42)39-26-9-5-3-7-19(26)16-28(39)32-36-17-21(44-32)12-14-29(40)43-2/h4,6,8,10-11,13,15,17-19,26,28,30H,3,5,7,9,12,14,16H2,1-2H3,(H,37,41)/t19?,26?,28-,30?/m0/s1.

What are the key properties of methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate?

methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 653.63 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(2S)-1-[2-chloro-2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 69336309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).