ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate

C32H29BrClNO4S — CID 155775961

About ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate

ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate (PubChem CID 155775961) has the molecular formula C32H29BrClNO4S and a molecular weight of 639.01 g/mol. Its IUPAC name is ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate
• PubChem CID: 155775961
• Molecular Formula: C32H29BrClNO4S
• Molecular Weight: 639.01 g/mol
• Exact Mass: 637.07
• IUPAC Name: ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c2c(Br)c(Cl)ccc2c1CCCOc1cc(SCc2ccc(OC)cc2)cc2ccccc12
• InChI: InChI=1S/C32H29BrClNO4S/c1-3-38-32(36)31-25(26-14-15-27(34)29(33)30(26)35-31)9-6-16-39-28-18-23(17-21-7-4-5-8-24(21)28)40-19-20-10-12-22(37-2)13-11-20/h4-5,7-8,10-15,17-18,35H,3,6,9,16,19H2,1-2H3
• InChIKey: PIJSZQXCZGLRCW-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 60.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.01
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate (CID 155775961) is ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(Br)c(Cl)ccc2c1CCCOc1cc(SCc2ccc(OC)cc2)cc2ccccc12.

What is the InChIKey of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?

The InChIKey is PIJSZQXCZGLRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrClNO4S/c1-3-38-32(36)31-25(26-14-15-27(34)29(33)30(26)35-31)9-6-16-39-28-18-23(17-21-7-4-5-8-24(21)28)40-19-20-10-12-22(37-2)13-11-20/h4-5,7-8,10-15,17-18,35H,3,6,9,16,19H2,1-2H3.

What are the key properties of ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate?

ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate has a molecular weight of 639.01 g/mol, XLogP of 9.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-bromo-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 155775961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).