ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate

C27H35ClN4O3S — CID 90464007

About ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate

ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate (PubChem CID 90464007) has the molecular formula C27H35ClN4O3S and a molecular weight of 531.12 g/mol. Its IUPAC name is ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate.

Molecular Properties

• Compound Name: ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate
• PubChem CID: 90464007
• Molecular Formula: C27H35ClN4O3S
• Molecular Weight: 531.12 g/mol
• Exact Mass: 530.21
• IUPAC Name: ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate
• SMILES: CC=C(Nc1ncc(Cl)s1)N1CC2(CCN(C(C)=O)C2)c2cc(CCCCCC(=O)OCC)ccc21
• InChI: InChI=1S/C27H35ClN4O3S/c1-4-24(30-26-29-16-23(28)36-26)32-18-27(13-14-31(17-27)19(3)33)21-15-20(11-12-22(21)32)9-7-6-8-10-25(34)35-5-2/h4,11-12,15-16H,5-10,13-14,17-18H2,1-3H3,(H,29,30)
• InChIKey: BFVZTLASMIPMHA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.12
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate?

The IUPAC name of ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate (CID 90464007) is ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate.

What is the SMILES notation for ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate?

The canonical SMILES for ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate is CC=C(Nc1ncc(Cl)s1)N1CC2(CCN(C(C)=O)C2)c2cc(CCCCCC(=O)OCC)ccc21.

What is the InChIKey of ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate?

The InChIKey is BFVZTLASMIPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O3S/c1-4-24(30-26-29-16-23(28)36-26)32-18-27(13-14-31(17-27)19(3)33)21-15-20(11-12-22(21)32)9-7-6-8-10-25(34)35-5-2/h4,11-12,15-16H,5-10,13-14,17-18H2,1-3H3,(H,29,30).

What are the key properties of ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate?

ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate has a molecular weight of 531.12 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[1'-acetyl-1-[1-[(5-chloro-1,3-thiazol-2-yl)amino]prop-1-enyl]spiro[2H-indole-3,3'-pyrrolidine]-5-yl]hexanoate is sourced from PubChem (CID 90464007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).