methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate

C47H48FN5O13S — CID 166522734

About methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate

methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate (PubChem CID 166522734) has the molecular formula C47H48FN5O13S and a molecular weight of 941.99 g/mol. Its IUPAC name is methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
• PubChem CID: 166522734
• Molecular Formula: C47H48FN5O13S
• Molecular Weight: 941.99 g/mol
• Exact Mass: 941.30
• IUPAC Name: methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate
• SMILES: COC(=O)c1ccc(F)cc1Oc1cc2cc[nH]c2nc1OC[C@H]1C[C@@H]1COc1cc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc([N+](=O)[O-])c1NC[C@H]1COCCO1
• InChI: InChI=1S/C47H48FN5O13S/c1-59-35-9-4-29(5-10-35)24-52(25-30-6-11-36(60-2)12-7-30)67(57,58)38-21-40(53(55)56)44(50-23-37-28-62-16-17-63-37)42(22-38)64-26-32-18-33(32)27-65-46-43(19-31-14-15-49-45(31)51-46)66-41-20-34(48)8-13-39(41)47(54)61-3/h4-15,19-22,32-33,37,50H,16-18,23-28H2,1-3H3,(H,49,51)/t32-,33-,37+/m1/s1
• InChIKey: FGJSDECTZTVXJL-IWSWXULLSA-N
• XLogP: 7.52
• TPSA: 212.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.99
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?

The IUPAC name of methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate (CID 166522734) is methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate.

What is the SMILES notation for methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?

The canonical SMILES for methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1Oc1cc2cc[nH]c2nc1OC[C@H]1C[C@@H]1COc1cc(S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc([N+](=O)[O-])c1NC[C@H]1COCCO1.

What is the InChIKey of methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?

The InChIKey is FGJSDECTZTVXJL-IWSWXULLSA-N. The full InChI is InChI=1S/C47H48FN5O13S/c1-59-35-9-4-29(5-10-35)24-52(25-30-6-11-36(60-2)12-7-30)67(57,58)38-21-40(53(55)56)44(50-23-37-28-62-16-17-63-37)42(22-38)64-26-32-18-33(32)27-65-46-43(19-31-14-15-49-45(31)51-46)66-41-20-34(48)8-13-39(41)47(54)61-3/h4-15,19-22,32-33,37,50H,16-18,23-28H2,1-3H3,(H,49,51)/t32-,33-,37+/m1/s1.

What are the key properties of methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate?

methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate has a molecular weight of 941.99 g/mol, XLogP of 7.52, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[[(1S,2S)-2-[[5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenoxy]methyl]cyclopropyl]methoxy]-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-fluorobenzoate is sourced from PubChem (CID 166522734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).