formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one

C20H21N3O6S — CID 91220993

IUPACformic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
SMILESCNCCc1cn(S(=O)(=O)c2ccc3c(c2)CC(=O)CO3)c2cccnc12.O=CO
InChIInChI=1S/C19H19N3O4S.CH2O2/c1-20-8-6-13-11-22(17-3-2-7-21-19(13)17)27(24,25)16-4-5-18-14(10-16)9-15(23)12-26-18;2-1-3/h2-5,7,10-11,20H,6,8-9,12H2,1H3;1H,(H,2,3)
InChIKeyKQADSGNMISHVMB-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.24
Rot. Bonds5

About formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one

formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one (PubChem CID 91220993) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one.

Molecular Properties

Compound Nameformic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
PubChem CID91220993
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Nameformic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
SMILESCNCCc1cn(S(=O)(=O)c2ccc3c(c2)CC(=O)CO3)c2cccnc12.O=CO
InChIInChI=1S/C19H19N3O4S.CH2O2/c1-20-8-6-13-11-22(17-3-2-7-21-19(13)17)27(24,25)16-4-5-18-14(10-16)9-15(23)12-26-18;2-1-3/h2-5,7,10-11,20H,6,8-9,12H2,1H3;1H,(H,2,3)
InChIKeyKQADSGNMISHVMB-UHFFFAOYSA-N
XLogP1.24
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-[2-(dimethylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one;formic acid
CID 159098104
formic acid;2-[1-[3-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonylpyrrolo[3,2-b]pyridin-3-yl]-N-methylethanamine
CID 159946943
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
7-[3-(2-aminoethyl)pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-1H-naphthalen-2-one
CID 59176286
N,N-dimethyl-2-[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]pyrrolo[3,2-b]pyridin-3-yl]ethanamine
CID 44624863
2-[5-chloro-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolo[3,2-b]pyridin-3-yl]ethanamine;formic acid
CID 158069648
5-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one
CID 59161668
1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
CID 157153001
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-3-pyrrolidin-3-ylpyrrolo[3,2-b]pyridine
CID 44624928
3-(benzenesulfonyl)-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-one;ethene
CID 22567442

Frequently Asked Questions

What is the IUPAC name of formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one?
The IUPAC name of formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one (CID 91220993) is formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one.
What is the SMILES notation for formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one?
The canonical SMILES for formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one is CNCCc1cn(S(=O)(=O)c2ccc3c(c2)CC(=O)CO3)c2cccnc12.O=CO.
What is the InChIKey of formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one?
The InChIKey is KQADSGNMISHVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S.CH2O2/c1-20-8-6-13-11-22(17-3-2-7-21-19(13)17)27(24,25)16-4-5-18-14(10-16)9-15(23)12-26-18;2-1-3/h2-5,7,10-11,20H,6,8-9,12H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one?
formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one has a molecular weight of 431.47 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-[3-[2-(methylamino)ethyl]pyrrolo[3,2-b]pyridin-1-yl]sulfonyl-4H-chromen-3-one is sourced from PubChem (CID 91220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).