methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C17H18N4O4S — CID 141408836

IUPACmethyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(S(N)(=O)=O)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H18N4O4S/c1-10-3-4-14(26(18,23)24)6-12(10)8-19-13-5-11-7-15(17(22)25-2)21-16(11)20-9-13/h3-7,9,19H,8H2,1-2H3,(H,20,21)(H2,18,23,24)
InChIKeyDOMNDWVYEKLMCC-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.92
Rot. Bonds5

About methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 141408836) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID141408836
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Namemethyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2cc(NCc3cc(S(N)(=O)=O)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H18N4O4S/c1-10-3-4-14(26(18,23)24)6-12(10)8-19-13-5-11-7-15(17(22)25-2)21-16(11)20-9-13/h3-7,9,19H,8H2,1-2H3,(H,20,21)(H2,18,23,24)
InChIKeyDOMNDWVYEKLMCC-UHFFFAOYSA-N
XLogP1.92
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(5-amino-2-methylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 90258546
methyl 5-[[2-methyl-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76902895
5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 118646774
methyl 5-[[2-methyl-5-[(5-methylcyclohexa-1,5-diene-1-carbonyl)amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 144657291
methyl 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzenecarbothioyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901553
(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
CID 90258888
methyl 5-[[5-[[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76900809
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 90269494
N-[3-[[(2-acetyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]methyl]-4-methylphenyl]-3-(fluoromethoxy)benzamide
CID 90269490
methyl 5-nitroso-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89044907
methyl 5-[2-(5-benzamido-2-methylphenyl)ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558247
methyl 5-[[[5-[[4-(dimethylamino)benzoyl]amino]-2-methylbenzoyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901936

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 141408836) is methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2cc(NCc3cc(S(N)(=O)=O)ccc3C)cnc2[nH]1.
What is the InChIKey of methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is DOMNDWVYEKLMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10-3-4-14(26(18,23)24)6-12(10)8-19-13-5-11-7-15(17(22)25-2)21-16(11)20-9-13/h3-7,9,19H,8H2,1-2H3,(H,20,21)(H2,18,23,24).
What are the key properties of methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methyl-5-sulfamoylphenyl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 141408836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).