1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine

C22H27N3O2S2 — CID 70828941

IUPAC1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine
SMILESCCn1cc(C2CCN(S(=O)(=O)c3ccc(SC(C)C)cc3)C2)c2ccncc21
InChIInChI=1S/C22H27N3O2S2/c1-4-24-15-21(20-9-11-23-13-22(20)24)17-10-12-25(14-17)29(26,27)19-7-5-18(6-8-19)28-16(2)3/h5-9,11,13,15-17H,4,10,12,14H2,1-3H3
InChIKeyVKNOHOVZLJGCAR-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.73
Rot. Bonds6

About 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine

1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine (PubChem CID 70828941) has the molecular formula C22H27N3O2S2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine
PubChem CID70828941
Molecular FormulaC22H27N3O2S2
Molecular Weight429.61 g/mol
Exact Mass429.15
IUPAC Name1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine
SMILESCCn1cc(C2CCN(S(=O)(=O)c3ccc(SC(C)C)cc3)C2)c2ccncc21
InChIInChI=1S/C22H27N3O2S2/c1-4-24-15-21(20-9-11-23-13-22(20)24)17-10-12-25(14-17)29(26,27)19-7-5-18(6-8-19)28-16(2)3/h5-9,11,13,15-17H,4,10,12,14H2,1-3H3
InChIKeyVKNOHOVZLJGCAR-UHFFFAOYSA-N
XLogP4.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine with MolForge

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Related Compounds

dimethyl(2-{3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indol-1-yl}ethyl)amine
CID 5329362
{2-[1-(benzenesulfonyl)-1H-pyrrolo[3,2-c]pyridin-3-yl]ethyl}dimethylamine, 15
CID 71463516
N-(3-(thiazolo[5,4-b]pyridin-2-yl)phenyl)thiophene-2-sulfonamide
CID 16194568
3-(Benzenesulfonyl)-1-(1-benzylpyrrolidin-3-yl)indole
CID 9979313
3-(Benzenesulfonyl)-1-(1-ethylpiperidin-3-yl)indole
CID 9999118
[2-(3-Benzenesulfonyl-indol-1-yl)-ethyl]-dimethyl-amine
CID 12147013
N,N-dimethyl-2-(3-(phenylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanamine
CID 22028199
1-(Benzenesulfonyl)-3-(1-methylpyrrolidin-3-yl)indole
CID 56659681
N-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]thiophene-2-sulfonamide
CID 5310576
3-Piperidin-3-yl-1-(thiophene-2-sulfonyl)-1H-indole
CID 44403046
2-(3-(m-tolylsulfonyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanamine
CID 45487099
3-(3-fluorophenylsulfonyl)-1-(1-methylpyrrolidin-3-yl)-1H-indole
CID 46880655

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine?
The IUPAC name of 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine (CID 70828941) is 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine is CCn1cc(C2CCN(S(=O)(=O)c3ccc(SC(C)C)cc3)C2)c2ccncc21.
What is the InChIKey of 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine?
The InChIKey is VKNOHOVZLJGCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S2/c1-4-24-15-21(20-9-11-23-13-22(20)24)17-10-12-25(14-17)29(26,27)19-7-5-18(6-8-19)28-16(2)3/h5-9,11,13,15-17H,4,10,12,14H2,1-3H3.
What are the key properties of 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine?
1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine has a molecular weight of 429.61 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-propan-2-ylsulfanylphenyl)sulfonylpyrrolidin-3-yl]pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 70828941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).