N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

C37H28Br2N4O7S — CID 175521225

IUPACN-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc(Br)cc2)cc1)C(=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc(Br)cc2)c2ncccc12
InChIInChI=1S/C37H28Br2N4O7S/c38-27-9-3-25(4-10-27)21-42-22-33(32-2-1-19-40-35(32)42)36(44)41-34(37(45)51(48,49)31-17-13-29(14-18-31)43(46)47)20-24-7-15-30(16-8-24)50-23-26-5-11-28(39)12-6-26/h1-19,22,34H,20-21,23H2,(H,41,44)/t34-/m0/s1
InChIKeyRUMTXRMNLIEXAT-UMSFTDKQSA-N
MW832.53 g/mol
LogP7.44
Rot. Bonds12

About N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide

N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 175521225) has the molecular formula C37H28Br2N4O7S and a molecular weight of 832.53 g/mol. Its IUPAC name is N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID175521225
Molecular FormulaC37H28Br2N4O7S
Molecular Weight832.53 g/mol
Exact Mass830.00
IUPAC NameN-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccc(Br)cc2)cc1)C(=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc(Br)cc2)c2ncccc12
InChIInChI=1S/C37H28Br2N4O7S/c38-27-9-3-25(4-10-27)21-42-22-33(32-2-1-19-40-35(32)42)36(44)41-34(37(45)51(48,49)31-17-13-29(14-18-31)43(46)47)20-24-7-15-30(16-8-24)50-23-26-5-11-28(39)12-6-26/h1-19,22,34H,20-21,23H2,(H,41,44)/t34-/m0/s1
InChIKeyRUMTXRMNLIEXAT-UMSFTDKQSA-N
XLogP7.44
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.53
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 175521225) is N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is O=C(N[C@@H](Cc1ccc(OCc2ccc(Br)cc2)cc1)C(=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccc(Br)cc2)c2ncccc12.
What is the InChIKey of N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is RUMTXRMNLIEXAT-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H28Br2N4O7S/c38-27-9-3-25(4-10-27)21-42-22-33(32-2-1-19-40-35(32)42)36(44)41-34(37(45)51(48,49)31-17-13-29(14-18-31)43(46)47)20-24-7-15-30(16-8-24)50-23-26-5-11-28(39)12-6-26/h1-19,22,34H,20-21,23H2,(H,41,44)/t34-/m0/s1.
What are the key properties of N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 832.53 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-bromophenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 175521225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).