4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

C24H26ClN3O4S2 — CID 90226256

IUPAC4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESC/C=C\C(=C/CC)S(=O)(=O)n1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2c(Cl)ccnc21
InChIInChI=1S/C24H26ClN3O4S2/c1-3-8-19(9-4-2)34(31,32)28-17-21(23-22(25)12-13-26-24(23)28)18-10-7-11-20(16-18)33(29,30)27-14-5-6-15-27/h3,7-13,16-17H,4-6,14-15H2,1-2H3/b8-3-,19-9+
InChIKeyMEKGAPVXRQIKAI-WYNOZOFQSA-N
MW520.08 g/mol
LogP5.19
Rot. Bonds7

About 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine

4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (PubChem CID 90226256) has the molecular formula C24H26ClN3O4S2 and a molecular weight of 520.08 g/mol. Its IUPAC name is 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
PubChem CID90226256
Molecular FormulaC24H26ClN3O4S2
Molecular Weight520.08 g/mol
Exact Mass519.11
IUPAC Name4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
SMILESC/C=C\C(=C/CC)S(=O)(=O)n1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2c(Cl)ccnc21
InChIInChI=1S/C24H26ClN3O4S2/c1-3-8-19(9-4-2)34(31,32)28-17-21(23-22(25)12-13-26-24(23)28)18-10-7-11-20(16-18)33(29,30)27-14-5-6-15-27/h3,7-13,16-17H,4-6,14-15H2,1-2H3/b8-3-,19-9+
InChIKeyMEKGAPVXRQIKAI-WYNOZOFQSA-N
XLogP5.19
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine (CID 90226256) is 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is C/C=C\C(=C/CC)S(=O)(=O)n1cc(-c2cccc(S(=O)(=O)N3CCCC3)c2)c2c(Cl)ccnc21.
What is the InChIKey of 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
The InChIKey is MEKGAPVXRQIKAI-WYNOZOFQSA-N. The full InChI is InChI=1S/C24H26ClN3O4S2/c1-3-8-19(9-4-2)34(31,32)28-17-21(23-22(25)12-13-26-24(23)28)18-10-7-11-20(16-18)33(29,30)27-14-5-6-15-27/h3,7-13,16-17H,4-6,14-15H2,1-2H3/b8-3-,19-9+.
What are the key properties of 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine?
4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine has a molecular weight of 520.08 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2Z,4E)-hepta-2,4-dien-4-yl]sulfonyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 90226256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).