methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate

C25H21N3O5S — CID 134454192

IUPACmethyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)(=O)=O)c4)c3c2)c1
InChIInChI=1S/C25H21N3O5S/c1-33-23(29)10-9-16-5-3-6-17(11-16)19-13-21-22(15-27-25(21)26-14-19)24(30)18-7-4-8-20(12-18)28-34(2,31)32/h3-15,28H,1-2H3,(H,26,27)/b10-9-
InChIKeyWSRXFWAOPREROD-KTKRTIGZSA-N
MW475.53 g/mol
LogP4.02
Rot. Bonds7

About methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate

methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate (PubChem CID 134454192) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
PubChem CID134454192
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Namemethyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C\c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)(=O)=O)c4)c3c2)c1
InChIInChI=1S/C25H21N3O5S/c1-33-23(29)10-9-16-5-3-6-17(11-16)19-13-21-22(15-27-25(21)26-14-19)24(30)18-7-4-8-20(12-18)28-34(2,31)32/h3-15,28H,1-2H3,(H,26,27)/b10-9-
InChIKeyWSRXFWAOPREROD-KTKRTIGZSA-N
XLogP4.02
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methanesulfinate;methyl (E)-3-[3-[3-(3-aminobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate
CID 158158466
N-[3-[3-(4-chlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11189486
N-[3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
CID 66646848
N-[3-[3-(5-fluoro-2-methylbenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 11339236
N-[3-[3-(2,6-difluoro-3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58087697
N-[2-fluoro-4-iodo-3-[5-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 70808942
N-[3-[3-[3-(difluoromethoxy)-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanesulfonamide
CID 58086333
(E)-3-[3-[3-(2,4-dichlorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoic acid
CID 58087277
N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 58086157
1-pyridin-4-yl-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086585
N-[3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]cyclopentanesulfonamide
CID 66646587
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 135248889

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate (CID 134454192) is methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate is COC(=O)/C=C\c1cccc(-c2cnc3[nH]cc(C(=O)c4cccc(NS(C)(=O)=O)c4)c3c2)c1.
What is the InChIKey of methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
The InChIKey is WSRXFWAOPREROD-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-33-23(29)10-9-16-5-3-6-17(11-16)19-13-21-22(15-27-25(21)26-14-19)24(30)18-7-4-8-20(12-18)28-34(2,31)32/h3-15,28H,1-2H3,(H,26,27)/b10-9-.
What are the key properties of methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate?
methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate has a molecular weight of 475.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-[3-[3-(methanesulfonamido)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 134454192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).