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

C35H29N3O4S — CID 146634305

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H29N3O4S/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/h2-23H,24-25H2,1H3
InChIKeyHERLWFKGQNTBOZ-UHFFFAOYSA-N
MW587.70 g/mol
LogP6.93
Rot. Bonds9

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634305) has the molecular formula C35H29N3O4S and a molecular weight of 587.70 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634305
Molecular FormulaC35H29N3O4S
Molecular Weight587.70 g/mol
Exact Mass587.19
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H29N3O4S/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/h2-23H,24-25H2,1H3
InChIKeyHERLWFKGQNTBOZ-UHFFFAOYSA-N
XLogP6.93
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.70
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634305) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccccc1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is HERLWFKGQNTBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O4S/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/h2-23H,24-25H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-phenylpyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 587.70 g/mol, XLogP of 6.93, 9 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-phenylpyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).