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

C70H60BIN6O10S2 — CID 160804382

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C35H29N3O4S.C29H24IN3O4S.C6H7BO2/c1-42-35(39)31-23-36-34(37(24-26-14-6-2-7-15-26)25-27-16-8-3-9-17-27)33-30(31)22-32(28-18-10-4-11-19-28)38(33)43(40,41)29-20-12-5-13-21-29;1-37-29(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;8-7(9)6-4-2-1-3-5-6/h2-23H,24-25H2,1H3;2-18H,19-20H2,1H3;1-5,8-9H
InChIKeySDMNUFZUHQZOJH-UHFFFAOYSA-N
MW1347.13 g/mol
LogP12.17
Rot. Bonds18

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid (PubChem CID 160804382) has the molecular formula C70H60BIN6O10S2 and a molecular weight of 1347.13 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid
PubChem CID160804382
Molecular FormulaC70H60BIN6O10S2
Molecular Weight1347.13 g/mol
Exact Mass1346.30
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C35H29N3O4S.C29H24IN3O4S.C6H7BO2/c1-42-35(39)31-23-36-34(37(24-26-14-6-2-7-15-26)25-27-16-8-3-9-17-27)33-30(31)22-32(28-18-10-4-11-19-28)38(33)43(40,41)29-20-12-5-13-21-29;1-37-29(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;8-7(9)6-4-2-1-3-5-6/h2-23H,24-25H2,1H3;2-18H,19-20H2,1H3;1-5,8-9H
InChIKeySDMNUFZUHQZOJH-UHFFFAOYSA-N
XLogP12.17
TPSA203.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.13
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid with MolForge

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Related Compounds

Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634361
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634497
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-fluoro-3-morpholin-4-ylphenyl)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634907
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634921
Methyl 2-[4-(azetidine-1-carbonyl)-2-fluorophenyl]-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635187
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635210
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[2-fluoro-3-(2-methyltetrazol-5-yl)phenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146635248
Methyl 7-(dibenzylamino)-2-iodo-1-(phenylsulfonyl)-1H-pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146592263
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634305
Methyl 1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634333
Methyl 2-(2-aminophenyl)-1-(benzenesulfonyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634334
Methyl 1-(benzenesulfonyl)-2-[2-(3-chloropropylsulfonylamino)phenyl]-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
CID 146634340

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid (CID 160804382) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1)n2S(=O)(=O)c1ccccc1.COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(I)n2S(=O)(=O)c1ccccc1.OB(O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid?
The InChIKey is SDMNUFZUHQZOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O4S.C29H24IN3O4S.C6H7BO2/c1-42-35(39)31-23-36-34(37(24-26-14-6-2-7-15-26)25-27-16-8-3-9-17-27)33-30(31)22-32(28-18-10-4-11-19-28)38(33)43(40,41)29-20-12-5-13-21-29;1-37-29(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;8-7(9)6-4-2-1-3-5-6/h2-23H,24-25H2,1H3;2-18H,19-20H2,1H3;1-5,8-9H.
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-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-iodopyrrolo[2,3-c]pyridine-4-carboxylate;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid has a molecular weight of 1347.13 g/mol, XLogP of 12.17, 18 rotatable bonds, 2 hydrogen bond donors, and 16 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;methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate;phenylboronic acid is sourced from PubChem (CID 160804382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).