[(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate

C48H47BrClN5O10S — CID 122596867

About [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate

[(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate (PubChem CID 122596867) has the molecular formula C48H47BrClN5O10S and a molecular weight of 1001.35 g/mol. Its IUPAC name is [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate.

Molecular Properties

• Compound Name: [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate
• PubChem CID: 122596867
• Molecular Formula: C48H47BrClN5O10S
• Molecular Weight: 1001.35 g/mol
• Exact Mass: 999.19
• IUPAC Name: [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate
• SMILES: COc1cc2c(cc1CNC[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccc(O)c3[nH]c(=O)ccc13)CCN2C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)CC1
• InChI: InChI=1S/C48H47BrClN5O10S/c1-63-43-26-40-30(24-31(43)27-51-28-44(65-66(61,62)34-9-7-32(49)8-10-34)36-11-14-42(57)47-37(36)12-15-45(58)53-47)16-23-55(40)46(59)19-22-54-20-17-33(18-21-54)64-48(60)52-39-5-3-2-4-35(39)29-6-13-41(56)38(50)25-29/h2-15,24-26,33,44,51,56-57H,16-23,27-28H2,1H3,(H,52,60)(H,53,58)/t44-/m0/s1
• InChIKey: AAAAZOOEMATAAP-SJARJILFSA-N
• XLogP: 8.26
• TPSA: 199.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.35
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate?

The IUPAC name of [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate (CID 122596867) is [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate.

What is the SMILES notation for [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate?

The canonical SMILES for [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate is COc1cc2c(cc1CNC[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccc(O)c3[nH]c(=O)ccc13)CCN2C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)CC1.

What is the InChIKey of [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate?

The InChIKey is AAAAZOOEMATAAP-SJARJILFSA-N. The full InChI is InChI=1S/C48H47BrClN5O10S/c1-63-43-26-40-30(24-31(43)27-51-28-44(65-66(61,62)34-9-7-32(49)8-10-34)36-11-14-42(57)47-37(36)12-15-45(58)53-47)16-23-55(40)46(59)19-22-54-20-17-33(18-21-54)64-48(60)52-39-5-3-2-4-35(39)29-6-13-41(56)38(50)25-29/h2-15,24-26,33,44,51,56-57H,16-23,27-28H2,1H3,(H,52,60)(H,53,58)/t44-/m0/s1.

What are the key properties of [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate?

[(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate has a molecular weight of 1001.35 g/mol, XLogP of 8.26, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[[1-[3-[4-[[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamoyloxy]piperidin-1-yl]propanoyl]-6-methoxy-2,3-dihydroindol-5-yl]methylamino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 122596867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).