(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

C16H13N3O6S — CID 118445137

IUPAC(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CCN2S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6S/c20-15(21)5-4-11-8-12-6-7-18(16(12)17-10-11)26(24,25)14-3-1-2-13(9-14)19(22)23/h1-5,8-10H,6-7H2,(H,20,21)/b5-4+
InChIKeyMHIXAEVECIWFPN-SNAWJCMRSA-N
MW375.36 g/mol
LogP1.84
Rot. Bonds5

About (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 118445137) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID118445137
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CCN2S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O6S/c20-15(21)5-4-11-8-12-6-7-18(16(12)17-10-11)26(24,25)14-3-1-2-13(9-14)19(22)23/h1-5,8-10H,6-7H2,(H,20,21)/b5-4+
InChIKeyMHIXAEVECIWFPN-SNAWJCMRSA-N
XLogP1.84
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(benzenesulfonyl)-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]but-3-en-2-one
CID 123305207
1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 126485505
tert-butyl 3-[1-(3-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoate
CID 123189164
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
(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
1-(benzenesulfonyl)-5-iodo-2,3-dihydropyrrolo[2,3-b]pyridine
CID 67961663
(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176205
(E)-3-(3-methylphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9496290
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
4-[1-(3-nitrophenyl)sulfonyl-2,3-dihydroindol-5-yl]morpholine
CID 110316294
1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid (CID 118445137) is (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc2c(c1)CCN2S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is MHIXAEVECIWFPN-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H13N3O6S/c20-15(21)5-4-11-8-12-6-7-18(16(12)17-10-11)26(24,25)14-3-1-2-13(9-14)19(22)23/h1-5,8-10H,6-7H2,(H,20,21)/b5-4+.
What are the key properties of (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 375.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-nitrophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 118445137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).