ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate

C25H21Cl2N5O4S — CID 90063071

About ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate

ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate (PubChem CID 90063071) has the molecular formula C25H21Cl2N5O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate
• PubChem CID: 90063071
• Molecular Formula: C25H21Cl2N5O4S
• Molecular Weight: 558.45 g/mol
• Exact Mass: 557.07
• IUPAC Name: ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate
• SMILES: CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21
• InChI: InChI=1S/C25H21Cl2N5O4S/c1-3-36-22(34)25(2)12-32(20-17(33)10-8-13(26)19(20)25)16-7-5-4-6-14(16)28-23(35)31-24-29-15-9-11-18(27)30-21(15)37-24/h4-11,33H,3,12H2,1-2H3,(H2,28,29,31,35)
• InChIKey: QBYHAJNALVUHHL-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate?

The IUPAC name of ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate (CID 90063071) is ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate.

What is the SMILES notation for ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate?

The canonical SMILES for ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate is CCOC(=O)C1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)nc3s2)c2c(O)ccc(Cl)c21.

What is the InChIKey of ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate?

The InChIKey is QBYHAJNALVUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O4S/c1-3-36-22(34)25(2)12-32(20-17(33)10-8-13(26)19(20)25)16-7-5-4-6-14(16)28-23(35)31-24-29-15-9-11-18(27)30-21(15)37-24/h4-11,33H,3,12H2,1-2H3,(H2,28,29,31,35).

What are the key properties of ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate?

ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate has a molecular weight of 558.45 g/mol, XLogP of 6.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-1-[2-[(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)carbamoylamino]phenyl]-7-hydroxy-3-methyl-2H-indole-3-carboxylate is sourced from PubChem (CID 90063071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).