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

C43H33BrN4O7S — CID 175521213

IUPACN-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-phenylphenyl)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(-c3ccccc3)cc2)c2ncccc12
InChIInChI=1S/C43H33BrN4O7S/c44-34-16-10-31(11-17-34)28-55-36-20-12-29(13-21-36)25-40(43(50)56(53,54)37-22-18-35(19-23-37)48(51)52)46-42(49)39-27-47(41-38(39)7-4-24-45-41)26-30-8-14-33(15-9-30)32-5-2-1-3-6-32/h1-24,27,40H,25-26,28H2,(H,46,49)/t40-/m0/s1
InChIKeyGHVVBIWJKBKQOV-FAIXQHPJSA-N
MW829.73 g/mol
LogP8.34
Rot. Bonds13

About N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-phenylphenyl)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-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (PubChem CID 175521213) has the molecular formula C43H33BrN4O7S and a molecular weight of 829.73 g/mol. Its IUPAC name is N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-phenylphenyl)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-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
PubChem CID175521213
Molecular FormulaC43H33BrN4O7S
Molecular Weight829.73 g/mol
Exact Mass828.13
IUPAC NameN-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-phenylphenyl)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(-c3ccccc3)cc2)c2ncccc12
InChIInChI=1S/C43H33BrN4O7S/c44-34-16-10-31(11-17-34)28-55-36-20-12-29(13-21-36)25-40(43(50)56(53,54)37-22-18-35(19-23-37)48(51)52)46-42(49)39-27-47(41-38(39)7-4-24-45-41)26-30-8-14-33(15-9-30)32-5-2-1-3-6-32/h1-24,27,40H,25-26,28H2,(H,46,49)/t40-/m0/s1
InChIKeyGHVVBIWJKBKQOV-FAIXQHPJSA-N
XLogP8.34
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.73
LogP ≤ 58.34
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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Related Compounds

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
N-[(2S)-1-(4-chloro-3-nitrophenyl)sulfonyl-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 175521232
N-[1-[(4-chloro-3-nitrophenyl)sulfonylamino]-1-oxo-3-[4-[(4-phenylphenyl)methoxy]phenyl]propan-2-yl]pyridine-3-carboxamide
CID 175075909
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]propanoic acid
CID 12042474
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
(2S)-3-(4-bromophenyl)-2-[[(2S)-5-hydroxy-1-(4-nitrophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 146458801
tert-butyl (2S,4S)-2-[[(2S)-1-[(4-chloro-3-nitrophenyl)sulfonylamino]-3-[4-[(4-nitrophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-4-(4-phenylphenoxy)pyrrolidine-1-carboxylate
CID 134136602
2-[[6-[(4-bromophenyl)methoxy]naphthalene-2-carbonyl]amino]-3-phenylpropanoic acid
CID 58677460
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335640

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-phenylphenyl)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-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide (CID 175521213) is N-[(2S)-3-[4-[(4-bromophenyl)methoxy]phenyl]-1-(4-nitrophenyl)sulfonyl-1-oxopropan-2-yl]-1-[(4-phenylphenyl)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-phenylphenyl)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-phenylphenyl)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(-c3ccccc3)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-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide?
The InChIKey is GHVVBIWJKBKQOV-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H33BrN4O7S/c44-34-16-10-31(11-17-34)28-55-36-20-12-29(13-21-36)25-40(43(50)56(53,54)37-22-18-35(19-23-37)48(51)52)46-42(49)39-27-47(41-38(39)7-4-24-45-41)26-30-8-14-33(15-9-30)32-5-2-1-3-6-32/h1-24,27,40H,25-26,28H2,(H,46,49)/t40-/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-phenylphenyl)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-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide has a molecular weight of 829.73 g/mol, XLogP of 8.34, 13 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-phenylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 175521213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).