1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid

C20H23N3O4S — CID 157153001

IUPAC1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
SMILESCN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2cccnc12.O=CO
InChIInChI=1S/C19H21N3O2S.CH2O2/c1-21-12-6-7-16(21)13-15-14-22(18-10-5-11-20-19(15)18)25(23,24)17-8-3-2-4-9-17;2-1-3/h2-5,8-11,14,16H,6-7,12-13H2,1H3;1H,(H,2,3)/t16-;/m1./s1
InChIKeyALLXTMZVMDDVMJ-PKLMIRHRSA-N
MW401.49 g/mol
LogP2.61
Rot. Bonds4

About 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid

1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid (PubChem CID 157153001) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
PubChem CID157153001
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
SMILESCN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2cccnc12.O=CO
InChIInChI=1S/C19H21N3O2S.CH2O2/c1-21-12-6-7-16(21)13-15-14-22(18-10-5-11-20-19(15)18)25(23,24)17-8-3-2-4-9-17;2-1-3/h2-5,8-11,14,16H,6-7,12-13H2,1H3;1H,(H,2,3)/t16-;/m1./s1
InChIKeyALLXTMZVMDDVMJ-PKLMIRHRSA-N
XLogP2.61
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine
CID 44603430
1-(benzenesulfonyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 91160769
1-(2-chlorophenyl)sulfonyl-3-[(1-methylpyrrolidin-2-yl)methyl]pyrrolo[3,2-b]pyridine
CID 75078966
5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
CID 59161668
5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44602663
benzenesulfonyl chloride;1-(benzenesulfonyl)-3-(cyclopentylmethyl)pyrrolo[3,2-b]pyridine;tert-butyl 2-(1H-pyrrolo[3,2-b]pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 158193543
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indol-2-ol
CID 54049957
N,N-dimethyl-2-[1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
CID 159561874
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
CID 159076413
aniline;3-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
CID 143921679
3-(3-cyclopentylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 91304164

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?
The IUPAC name of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid (CID 157153001) is 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid is CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2cccnc12.O=CO.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?
The InChIKey is ALLXTMZVMDDVMJ-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H21N3O2S.CH2O2/c1-21-12-6-7-16(21)13-15-14-22(18-10-5-11-20-19(15)18)25(23,24)17-8-3-2-4-9-17;2-1-3/h2-5,8-11,14,16H,6-7,12-13H2,1H3;1H,(H,2,3)/t16-;/m1./s1.
What are the key properties of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid has a molecular weight of 401.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid is sourced from PubChem (CID 157153001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).