3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline

C23H23N3O3S — CID 141203599

IUPAC3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
SMILESCNc1cc(OC(C)C)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C23H23N3O3S/c1-16(2)29-19-13-17(12-18(14-19)24-3)22-15-26(23-21(22)10-7-11-25-23)30(27,28)20-8-5-4-6-9-20/h4-16,24H,1-3H3
InChIKeyVGDRHXHTJNCJKT-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.77
Rot. Bonds6

About 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline

3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline (PubChem CID 141203599) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
PubChem CID141203599
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
SMILESCNc1cc(OC(C)C)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c1
InChIInChI=1S/C23H23N3O3S/c1-16(2)29-19-13-17(12-18(14-19)24-3)22-15-26(23-21(22)10-7-11-25-23)30(27,28)20-8-5-4-6-9-20/h4-16,24H,1-3H3
InChIKeyVGDRHXHTJNCJKT-UHFFFAOYSA-N
XLogP4.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidoquinolin-1-ium
CID 135027936
1-(benzenesulfonyl)-2-(4-propan-2-yloxyphenyl)imidazole
CID 110536342
3-[3-(nitrosomethyl)-5-propan-2-yloxyphenyl]-1-phenylperoxysulfanylpyrrolo[2,3-b]pyridine
CID 123863540
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline
CID 57337942
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
CID 141161136
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-pyridin-4-ylpyrrolo[2,3-b]pyridine
CID 140510966
1-[1-(benzenesulfonyl)-4-propan-2-yloxypyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 24801532

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline (CID 141203599) is 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline is CNc1cc(OC(C)C)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)c1.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline?
The InChIKey is VGDRHXHTJNCJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16(2)29-19-13-17(12-18(14-19)24-3)22-15-26(23-21(22)10-7-11-25-23)30(27,28)20-8-5-4-6-9-20/h4-16,24H,1-3H3.
What are the key properties of 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline?
3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline has a molecular weight of 421.52 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline is sourced from PubChem (CID 141203599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).