3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid

C18H18N4O5S — CID 137047010

IUPAC3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CCC(=O)O)cnc(C(N)=NO)c32)cc1
InChIInChI=1S/C18H18N4O5S/c1-11-2-5-13(6-3-11)28(26,27)22-9-8-14-12(4-7-15(23)24)10-20-16(17(14)22)18(19)21-25/h2-3,5-6,8-10,25H,4,7H2,1H3,(H2,19,21)(H,23,24)
InChIKeyTXOALHOLMQFMKG-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.69
Rot. Bonds6

About 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid

3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid (PubChem CID 137047010) has the molecular formula C18H18N4O5S and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid
PubChem CID137047010
Molecular FormulaC18H18N4O5S
Molecular Weight402.43 g/mol
Exact Mass402.10
IUPAC Name3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3c(CCC(=O)O)cnc(C(N)=NO)c32)cc1
InChIInChI=1S/C18H18N4O5S/c1-11-2-5-13(6-3-11)28(26,27)22-9-8-14-12(4-7-15(23)24)10-20-16(17(14)22)18(19)21-25/h2-3,5-6,8-10,25H,4,7H2,1H3,(H2,19,21)(H,23,24)
InChIKeyTXOALHOLMQFMKG-UHFFFAOYSA-N
XLogP1.69
TPSA147.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid 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

ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
CID 87338429
N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide
CID 88568071
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
3-methyl-10-(4-methylphenyl)sulfonyl-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 141466911
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
CID 58691725
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylethanamine
CID 67216563
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbohydrazide
CID 174659530

Frequently Asked Questions

What is the IUPAC name of 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid?
The IUPAC name of 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid (CID 137047010) is 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid?
The canonical SMILES for 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid is Cc1ccc(S(=O)(=O)n2ccc3c(CCC(=O)O)cnc(C(N)=NO)c32)cc1.
What is the InChIKey of 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid?
The InChIKey is TXOALHOLMQFMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S/c1-11-2-5-13(6-3-11)28(26,27)22-9-8-14-12(4-7-15(23)24)10-20-16(17(14)22)18(19)21-25/h2-3,5-6,8-10,25H,4,7H2,1H3,(H2,19,21)(H,23,24).
What are the key properties of 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid?
3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid has a molecular weight of 402.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(N'-hydroxycarbamimidoyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-4-yl]propanoic acid is sourced from PubChem (CID 137047010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).