formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine

C18H21N5O5S — CID 159173181

IUPACformic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
SMILESCOc1ccnc2c(N3CCNCC3)cn(S(=O)(=O)c3cccnc3)c12.O=CO
InChIInChI=1S/C17H19N5O3S.CH2O2/c1-25-15-4-6-20-16-14(21-9-7-18-8-10-21)12-22(17(15)16)26(23,24)13-3-2-5-19-11-13;2-1-3/h2-6,11-12,18H,7-10H2,1H3;1H,(H,2,3)
InChIKeyKLYGYKCEBVDGCJ-UHFFFAOYSA-N
MW419.46 g/mol
LogP0.79
Rot. Bonds4

About formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine

formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine (PubChem CID 159173181) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Nameformic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
PubChem CID159173181
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Nameformic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
SMILESCOc1ccnc2c(N3CCNCC3)cn(S(=O)(=O)c3cccnc3)c12.O=CO
InChIInChI=1S/C17H19N5O3S.CH2O2/c1-25-15-4-6-20-16-14(21-9-7-18-8-10-21)12-22(17(15)16)26(23,24)13-3-2-5-19-11-13;2-1-3/h2-6,11-12,18H,7-10H2,1H3;1H,(H,2,3)
InChIKeyKLYGYKCEBVDGCJ-UHFFFAOYSA-N
XLogP0.79
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

formic acid;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
CID 161021724
4-piperazin-1-yl-1-pyridin-3-ylsulfonylindole
CID 22015332
1-(2-fluoro-5-methylphenyl)sulfonyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridine;formic acid
CID 160950406
formic acid;2-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile
CID 158156251
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylaniline
CID 25192744
formic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine
CID 159076413
3-ethyl-6-piperazin-1-yl-1-pyridin-3-ylsulfonylindazole;formic acid
CID 160703088
ethane;7-methoxy-3-piperazin-1-yl-1H-pyrrolo[3,2-b]pyridine
CID 143765615
(2S)-2-(2-methoxyphenyl)-1-pyridin-3-ylsulfonylpiperazine
CID 124971463
acetaldehyde;1-(2-methoxyphenyl)piperazine
CID 157082158
3-chloro-4-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylbenzonitrile;formic acid
CID 157205200
formaldehyde;3-(3-piperazin-1-ylpyrrolo[3,2-b]pyridin-1-yl)sulfonylquinoline
CID 143765626

Frequently Asked Questions

What is the IUPAC name of formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
The IUPAC name of formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine (CID 159173181) is formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
The canonical SMILES for formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine is COc1ccnc2c(N3CCNCC3)cn(S(=O)(=O)c3cccnc3)c12.O=CO.
What is the InChIKey of formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
The InChIKey is KLYGYKCEBVDGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S.CH2O2/c1-25-15-4-6-20-16-14(21-9-7-18-8-10-21)12-22(17(15)16)26(23,24)13-3-2-5-19-11-13;2-1-3/h2-6,11-12,18H,7-10H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine?
formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine has a molecular weight of 419.46 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;7-methoxy-3-piperazin-1-yl-1-pyridin-3-ylsulfonylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 159173181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).