methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate

C38H31FN4O4S — CID 146634361

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc3ccn(C)c3c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H31FN4O4S/c1-41-21-20-28-18-19-30(34(39)35(28)41)33-22-31-32(38(44)47-2)23-40-37(36(31)43(33)48(45,46)29-16-10-5-11-17-29)42(24-26-12-6-3-7-13-26)25-27-14-8-4-9-15-27/h3-23H,24-25H2,1-2H3
InChIKeyLFOZPBIESWFIRD-UHFFFAOYSA-N
MW658.76 g/mol
LogP7.56
Rot. Bonds9

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634361) has the molecular formula C38H31FN4O4S and a molecular weight of 658.76 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634361
Molecular FormulaC38H31FN4O4S
Molecular Weight658.76 g/mol
Exact Mass658.21
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc3ccn(C)c3c1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H31FN4O4S/c1-41-21-20-28-18-19-30(34(39)35(28)41)33-22-31-32(38(44)47-2)23-40-37(36(31)43(33)48(45,46)29-16-10-5-11-17-29)42(24-26-12-6-3-7-13-26)25-27-14-8-4-9-15-27/h3-23H,24-25H2,1-2H3
InChIKeyLFOZPBIESWFIRD-UHFFFAOYSA-N
XLogP7.56
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634361) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc3ccn(C)c3c1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is LFOZPBIESWFIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN4O4S/c1-41-21-20-28-18-19-30(34(39)35(28)41)33-22-31-32(38(44)47-2)23-40-37(36(31)43(33)48(45,46)29-16-10-5-11-17-29)42(24-26-12-6-3-7-13-26)25-27-14-8-4-9-15-27/h3-23H,24-25H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 658.76 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(7-fluoro-1-methylindol-6-yl)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).