3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine

C22H24ClN3O3S — CID 71840195

IUPAC3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c2cccnc21
InChIInChI=1S/C22H24ClN3O3S/c1-3-11-25-15-19(18-5-4-10-24-22(18)25)16-8-12-26(13-9-16)30(27,28)21-14-17(23)6-7-20(21)29-2/h4-8,10,14-15H,3,9,11-13H2,1-2H3
InChIKeyWHLMGBRCASFAPA-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.59
Rot. Bonds6

About 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine

3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine (PubChem CID 71840195) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine
PubChem CID71840195
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine
SMILESCCCn1cc(C2=CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c2cccnc21
InChIInChI=1S/C22H24ClN3O3S/c1-3-11-25-15-19(18-5-4-10-24-22(18)25)16-8-12-26(13-9-16)30(27,28)21-14-17(23)6-7-20(21)29-2/h4-8,10,14-15H,3,9,11-13H2,1-2H3
InChIKeyWHLMGBRCASFAPA-UHFFFAOYSA-N
XLogP4.59
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine (CID 71840195) is 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine is CCCn1cc(C2=CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c2cccnc21.
What is the InChIKey of 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
The InChIKey is WHLMGBRCASFAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-3-11-25-15-19(18-5-4-10-24-22(18)25)16-8-12-26(13-9-16)30(27,28)21-14-17(23)6-7-20(21)29-2/h4-8,10,14-15H,3,9,11-13H2,1-2H3.
What are the key properties of 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine?
3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine has a molecular weight of 445.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]-1-propylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71840195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).