methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate

C26H25N3O5S — CID 146178208

IUPACmethyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(Oc3ccnc4c3cc(C)n4S(=O)(=O)c3ccccc3)cc2N1C
InChIInChI=1S/C26H25N3O5S/c1-17-15-21-24(13-14-27-25(21)29(17)35(31,32)20-7-5-4-6-8-20)34-19-11-9-18-10-12-22(26(30)33-3)28(2)23(18)16-19/h4-9,11,13-16,22H,10,12H2,1-3H3
InChIKeyZNCZRNPXCLDMBY-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.30
Rot. Bonds5

About methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate

methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate (PubChem CID 146178208) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate
PubChem CID146178208
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Namemethyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(Oc3ccnc4c3cc(C)n4S(=O)(=O)c3ccccc3)cc2N1C
InChIInChI=1S/C26H25N3O5S/c1-17-15-21-24(13-14-27-25(21)29(17)35(31,32)20-7-5-4-6-8-20)34-19-11-9-18-10-12-22(26(30)33-3)28(2)23(18)16-19/h4-9,11,13-16,22H,10,12H2,1-3H3
InChIKeyZNCZRNPXCLDMBY-UHFFFAOYSA-N
XLogP4.30
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate with MolForge

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Related Compounds

1-methyl-7-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 146178005
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
methyl 1,6-dimethyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 115031360
methyl 9-(benzenesulfonyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-8-carboxylate
CID 46912078
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
1-(benzenesulfonyl)-2-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 68635063
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
N-[4-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
CID 91264428
1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568
1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 59744435
methyl (3R)-2-(benzenesulfonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101406468

Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The IUPAC name of methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate (CID 146178208) is methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The canonical SMILES for methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate is COC(=O)C1CCc2ccc(Oc3ccnc4c3cc(C)n4S(=O)(=O)c3ccccc3)cc2N1C.
What is the InChIKey of methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
The InChIKey is ZNCZRNPXCLDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-17-15-21-24(13-14-27-25(21)29(17)35(31,32)20-7-5-4-6-8-20)34-19-11-9-18-10-12-22(26(30)33-3)28(2)23(18)16-19/h4-9,11,13-16,22H,10,12H2,1-3H3.
What are the key properties of methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate?
methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]oxy-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylate is sourced from PubChem (CID 146178208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).