ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate

C30H32BrN3O3S2 — CID 90167685

About ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 90167685) has the molecular formula C30H32BrN3O3S2 and a molecular weight of 626.64 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate
• PubChem CID: 90167685
• Molecular Formula: C30H32BrN3O3S2
• Molecular Weight: 626.64 g/mol
• Exact Mass: 625.11
• IUPAC Name: ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate
• SMILES: CCOC(=O)c1c(CSc2nc(-c3ccccc3)cs2)n(C2CC2)c2cc(Br)c(O)c(CN3CCCCC3)c12
• InChI: InChI=1S/C30H32BrN3O3S2/c1-2-37-29(36)27-25(18-39-30-32-23(17-38-30)19-9-5-3-6-10-19)34(20-11-12-20)24-15-22(31)28(35)21(26(24)27)16-33-13-7-4-8-14-33/h3,5-6,9-10,15,17,20,35H,2,4,7-8,11-14,16,18H2,1H3
• InChIKey: PQDSLTUUVUPUCS-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate (CID 90167685) is ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2nc(-c3ccccc3)cs2)n(C2CC2)c2cc(Br)c(O)c(CN3CCCCC3)c12.

What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate?

The InChIKey is PQDSLTUUVUPUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3S2/c1-2-37-29(36)27-25(18-39-30-32-23(17-38-30)19-9-5-3-6-10-19)34(20-11-12-20)24-15-22(31)28(35)21(26(24)27)16-33-13-7-4-8-14-33/h3,5-6,9-10,15,17,20,35H,2,4,7-8,11-14,16,18H2,1H3.

What are the key properties of ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate?

ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 626.64 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 90167685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).