tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate

C21H24N2O5S — CID 123189164

IUPACtert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
SMILESCOc1cccc(S(=O)(=O)N2CCc3cc(C=CC(=O)OC(C)(C)C)cnc32)c1
InChIInChI=1S/C21H24N2O5S/c1-21(2,3)28-19(24)9-8-15-12-16-10-11-23(20(16)22-14-15)29(25,26)18-7-5-6-17(13-18)27-4/h5-9,12-14H,10-11H2,1-4H3
InChIKeyQCYHLZHQHYYYFU-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate

tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate (PubChem CID 123189164) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
PubChem CID123189164
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nametert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
SMILESCOc1cccc(S(=O)(=O)N2CCc3cc(C=CC(=O)OC(C)(C)C)cnc32)c1
InChIInChI=1S/C21H24N2O5S/c1-21(2,3)28-19(24)9-8-15-12-16-10-11-23(20(16)22-14-15)29(25,26)18-7-5-6-17(13-18)27-4/h5-9,12-14H,10-11H2,1-4H3
InChIKeyQCYHLZHQHYYYFU-UHFFFAOYSA-N
XLogP3.20
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]methylidene]-3,3-dimethylbutanoic acid
CID 126618212
tert-butyl 3-[1-[3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]propanoate
CID 126656771
methyl 3-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123716885
4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
CID 123305207
1-(3-methoxyphenyl)sulfonyl-5-pyridin-4-yl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 118714831
1-(3-methoxyphenyl)sulfonyl-5-pyridin-3-yl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 118714832
(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
CID 118445137
N-hydroxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine-5-carboxamide
CID 118437679
tert-butyl 3-[4-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyrrolo[2,3-b]pyridin-1-yl]sulfonylphenyl]prop-2-enoate
CID 123993384
1-(benzenesulfonyl)-5-iodo-2,3-dihydropyrrolo[2,3-b]pyridine
CID 67961663
tert-butyl 3-(8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enoate
CID 74064057
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate (CID 123189164) is tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate is COc1cccc(S(=O)(=O)N2CCc3cc(C=CC(=O)OC(C)(C)C)cnc32)c1.
What is the InChIKey of tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
The InChIKey is QCYHLZHQHYYYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-21(2,3)28-19(24)9-8-15-12-16-10-11-23(20(16)22-14-15)29(25,26)18-7-5-6-17(13-18)27-4/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate?
tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate has a molecular weight of 416.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate is sourced from PubChem (CID 123189164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).