ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate

C25H30ClN5O2S — CID 59543093

About ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate

ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate (PubChem CID 59543093) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate
• PubChem CID: 59543093
• Molecular Formula: C25H30ClN5O2S
• Molecular Weight: 500.07 g/mol
• Exact Mass: 499.18
• IUPAC Name: ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate
• SMILES: CCOC(=O)c1c(C)ncn1CC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1
• InChI: InChI=1S/C25H30ClN5O2S/c1-3-33-25(32)23-15(2)27-14-31(23)9-8-19-13-34-24(29-19)21-11-16-10-17(26)12-20(22(16)30-21)28-18-6-4-5-7-18/h10-12,14,18-19,28,30H,3-9,13H2,1-2H3/t19-/m1/s1
• InChIKey: AUWZXVQIVPVJCT-LJQANCHMSA-N
• XLogP: 5.81
• TPSA: 84.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate?

The IUPAC name of ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate (CID 59543093) is ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate.

What is the SMILES notation for ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate?

The canonical SMILES for ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate is CCOC(=O)c1c(C)ncn1CC[C@@H]1CSC(c2cc3cc(Cl)cc(NC4CCCC4)c3[nH]2)=N1.

What is the InChIKey of ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate?

The InChIKey is AUWZXVQIVPVJCT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c1-3-33-25(32)23-15(2)27-14-31(23)9-8-19-13-34-24(29-19)21-11-16-10-17(26)12-20(22(16)30-21)28-18-6-4-5-7-18/h10-12,14,18-19,28,30H,3-9,13H2,1-2H3/t19-/m1/s1.

What are the key properties of ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate?

ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate has a molecular weight of 500.07 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(4R)-2-[5-chloro-7-(cyclopentylamino)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethyl]-5-methylimidazole-4-carboxylate is sourced from PubChem (CID 59543093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).