methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

C29H24IN3O4S — CID 146592263

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24IN3O4S/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23/h2-18H,19-20H2,1H3
InChIKeyDOAPBBNYUMASJH-UHFFFAOYSA-N
MW637.50 g/mol
LogP5.87
Rot. Bonds8

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146592263) has the molecular formula C29H24IN3O4S and a molecular weight of 637.50 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146592263
Molecular FormulaC29H24IN3O4S
Molecular Weight637.50 g/mol
Exact Mass637.05
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H24IN3O4S/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23/h2-18H,19-20H2,1H3
InChIKeyDOAPBBNYUMASJH-UHFFFAOYSA-N
XLogP5.87
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.50
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[4-(methylsulfonyl)phenyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 1482203
Methyl 3-(benzylamino)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]imidazo[1,2-a]pyridine-6-carboxylate
CID 155521560
Ethyl 2-[2''-(tert-butylsulfamoyl)-3-fluorobiphenyl-4-yl]imidazo[1,2-a]pyridine-5-carboxylate
CID 118603042
Methyl 1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
1-benzenesulfonyl-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid methyl ester
CID 15866753
methyl 9-(benzenesulfonyl)-9H-pyrido[2,3-b]indole-5-carboxylate
CID 23243189
Methyl 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]imidazo[1,2-a]pyridine-8-carboxylate
CID 40128102
Ethyl 7-[(4-fluorophenyl)sulfonyl-methylamino]-2,3-dimethylimidazo[4,5-b]pyridine-6-carboxylate
CID 22322153
Methyl 2-(4-fluoro-3-sulfamoylphenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 24992527
Methyl 3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine-8-carboxylate
CID 56988535
1-Benzenesulfonyl-5-fluoro-2-{[cyanomethyl-(toluene-4-sulfonyl)amino]-methyl}-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid methyl ester
CID 58365053
1-Benzenesulfonyl-5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid methyl ester
CID 58365185

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate (CID 146592263) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is DOAPBBNYUMASJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24IN3O4S/c1-37-29(34)25-18-31-28(32(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22)27-24(25)17-26(30)33(27)38(35,36)23-15-9-4-10-16-23/h2-18H,19-20H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 637.50 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146592263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).