ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate

C54H55Br2ClN6O6S — CID 155776031

About ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate

ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate (PubChem CID 155776031) has the molecular formula C54H55Br2ClN6O6S and a molecular weight of 1111.40 g/mol. Its IUPAC name is ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
• PubChem CID: 155776031
• Molecular Formula: C54H55Br2ClN6O6S
• Molecular Weight: 1111.40 g/mol
• Exact Mass: 1108.20
• IUPAC Name: ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate
• SMILES: CCOC(=O)c1c(CCCOc2cc(SCc3ccc(OC)cc3)cc3ccccc23)c2ccc(Cl)c(-c3c(CN(CCOC(=O)c4ccc(Br)cc4)Cc4cc(CBr)n(C)n4)nn(C)c3C)c2n1C
• InChI: InChI=1S/C54H55Br2ClN6O6S/c1-7-67-54(65)52-44(13-10-25-68-48-29-42(27-37-11-8-9-12-43(37)48)70-33-35-14-20-41(66-6)21-15-35)45-22-23-46(57)50(51(45)60(52)3)49-34(2)61(4)59-47(49)32-63(31-39-28-40(30-55)62(5)58-39)24-26-69-53(64)36-16-18-38(56)19-17-36/h8-9,11-12,14-23,27-29H,7,10,13,24-26,30-33H2,1-6H3
• InChIKey: QPYAEFXLQIEFHR-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 114.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.40
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate?

The IUPAC name of ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate (CID 155776031) is ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate?

The canonical SMILES for ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate is CCOC(=O)c1c(CCCOc2cc(SCc3ccc(OC)cc3)cc3ccccc23)c2ccc(Cl)c(-c3c(CN(CCOC(=O)c4ccc(Br)cc4)Cc4cc(CBr)n(C)n4)nn(C)c3C)c2n1C.

What is the InChIKey of ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate?

The InChIKey is QPYAEFXLQIEFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55Br2ClN6O6S/c1-7-67-54(65)52-44(13-10-25-68-48-29-42(27-37-11-8-9-12-43(37)48)70-33-35-14-20-41(66-6)21-15-35)45-22-23-46(57)50(51(45)60(52)3)49-34(2)61(4)59-47(49)32-63(31-39-28-40(30-55)62(5)58-39)24-26-69-53(64)36-16-18-38(56)19-17-36/h8-9,11-12,14-23,27-29H,7,10,13,24-26,30-33H2,1-6H3.

What are the key properties of ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate?

ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate has a molecular weight of 1111.40 g/mol, XLogP of 12.43, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[2-(4-bromobenzoyl)oxyethyl-[[5-(bromomethyl)-1-methylpyrazol-3-yl]methyl]amino]methyl]-1,5-dimethylpyrazol-4-yl]-6-chloro-3-[3-[3-[(4-methoxyphenyl)methylsulfanyl]naphthalen-1-yl]oxypropyl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 155776031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).