formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine

C22H28N4O5S — CID 159946943

IUPACformic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
SMILESCNCCc1cn(S(=O)(=O)c2cccc(N3CC[C@H](OC)C3)c2)c2cccnc12.O=CO
InChIInChI=1S/C21H26N4O3S.CH2O2/c1-22-11-8-16-14-25(20-7-4-10-23-21(16)20)29(26,27)19-6-3-5-17(13-19)24-12-9-18(15-24)28-2;2-1-3/h3-7,10,13-14,18,22H,8-9,11-12,15H2,1-2H3;1H,(H,2,3)/t18-;/m0./s1
InChIKeyOBPMFTXOAWXAFK-FERBBOLQSA-N
MW460.56 g/mol
LogP1.96
Rot. Bonds7

About formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine

formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine (PubChem CID 159946943) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine.

Molecular Properties

Compound Nameformic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
PubChem CID159946943
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Nameformic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
SMILESCNCCc1cn(S(=O)(=O)c2cccc(N3CC[C@H](OC)C3)c2)c2cccnc12.O=CO
InChIInChI=1S/C21H26N4O3S.CH2O2/c1-22-11-8-16-14-25(20-7-4-10-23-21(16)20)29(26,27)19-6-3-5-17(13-19)24-12-9-18(15-24)28-2;2-1-3/h3-7,10,13-14,18,22H,8-9,11-12,15H2,1-2H3;1H,(H,2,3)/t18-;/m0./s1
InChIKeyOBPMFTXOAWXAFK-FERBBOLQSA-N
XLogP1.96
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[4-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylethanamine
CID 44624500
1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 25192016
tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59259359
formic acid;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-6-(4-methylpiperazin-1-yl)indole
CID 157386126
(3S)-1-[3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylphenyl]pyrrolidin-3-ol
CID 25192878
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
tert-butyl 4-[1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[3,2-b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;3-(3-methoxypyrrolidin-1-yl)benzenesulfonyl chloride;1-[3-(3-methoxypyrrolidin-1-yl)phenyl]sulfonyl-3-(1,2,3,6-tetrahydropyridin-4-yl)pyrrolo[3,2-b]pyridine
CID 160870261
1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
CID 25118559
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
2-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 44624712
8-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 44624710
3-ethyl-1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-6-piperazin-1-ylindazole
CID 25130686

Frequently Asked Questions

What is the IUPAC name of formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
The IUPAC name of formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine (CID 159946943) is formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine.
What is the SMILES notation for formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
The canonical SMILES for formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine is CNCCc1cn(S(=O)(=O)c2cccc(N3CC[C@H](OC)C3)c2)c2cccnc12.O=CO.
What is the InChIKey of formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
The InChIKey is OBPMFTXOAWXAFK-FERBBOLQSA-N. The full InChI is InChI=1S/C21H26N4O3S.CH2O2/c1-22-11-8-16-14-25(20-7-4-10-23-21(16)20)29(26,27)19-6-3-5-17(13-19)24-12-9-18(15-24)28-2;2-1-3/h3-7,10,13-14,18,22H,8-9,11-12,15H2,1-2H3;1H,(H,2,3)/t18-;/m0./s1.
What are the key properties of formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine?
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine has a molecular weight of 460.56 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine is sourced from PubChem (CID 159946943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).