ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate

C23H14Cl3N3O4 — CID 177451930

About ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate

ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate (PubChem CID 177451930) has the molecular formula C23H14Cl3N3O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate
• PubChem CID: 177451930
• Molecular Formula: C23H14Cl3N3O4
• Molecular Weight: 502.74 g/mol
• Exact Mass: 501.00
• IUPAC Name: ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Oc2nc(Cl)nc(Cl)c2[C@@]12C(=O)Nc1ccc(Cl)cc12
• InChI: InChI=1S/C23H14Cl3N3O4/c1-2-32-20(30)15-17(11-6-4-3-5-7-11)33-19-16(18(25)28-22(26)29-19)23(15)13-10-12(24)8-9-14(13)27-21(23)31/h3-10H,2H2,1H3,(H,27,31)/t23-/m0/s1
• InChIKey: YYOQEZCTDRQKBD-QHCPKHFHSA-N
• XLogP: 5.04
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.74
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate?

The IUPAC name of ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate (CID 177451930) is ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate.

What is the SMILES notation for ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate?

The canonical SMILES for ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate is CCOC(=O)C1=C(c2ccccc2)Oc2nc(Cl)nc(Cl)c2[C@@]12C(=O)Nc1ccc(Cl)cc12.

What is the InChIKey of ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate?

The InChIKey is YYOQEZCTDRQKBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H14Cl3N3O4/c1-2-32-20(30)15-17(11-6-4-3-5-7-11)33-19-16(18(25)28-22(26)29-19)23(15)13-10-12(24)8-9-14(13)27-21(23)31/h3-10H,2H2,1H3,(H,27,31)/t23-/m0/s1.

What are the key properties of ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate?

ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate has a molecular weight of 502.74 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-2',4',5-trichloro-2-oxo-7'-phenylspiro[1H-indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carboxylate is sourced from PubChem (CID 177451930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).