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

C36H32N4O5S — CID 146635180

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCOc1ncccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H32N4O5S/c1-3-45-35-29(20-13-21-37-35)32-22-30-31(36(41)44-2)23-38-34(33(30)40(32)46(42,43)28-18-11-6-12-19-28)39(24-26-14-7-4-8-15-26)25-27-16-9-5-10-17-27/h4-23H,3,24-25H2,1-2H3
InChIKeyWWGCILJSARJQFL-UHFFFAOYSA-N
MW632.74 g/mol
LogP6.73
Rot. Bonds11

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

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146635180) has the molecular formula C36H32N4O5S and a molecular weight of 632.74 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146635180
Molecular FormulaC36H32N4O5S
Molecular Weight632.74 g/mol
Exact Mass632.21
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCCOc1ncccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C36H32N4O5S/c1-3-45-35-29(20-13-21-37-35)32-22-30-31(36(41)44-2)23-38-34(33(30)40(32)46(42,43)28-18-11-6-12-19-28)39(24-26-14-7-4-8-15-26)25-27-16-9-5-10-17-27/h4-23H,3,24-25H2,1-2H3
InChIKeyWWGCILJSARJQFL-UHFFFAOYSA-N
XLogP6.73
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146635180) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate is CCOc1ncccc1-c1cc2c(C(=O)OC)cnc(N(Cc3ccccc3)Cc3ccccc3)c2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is WWGCILJSARJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O5S/c1-3-45-35-29(20-13-21-37-35)32-22-30-31(36(41)44-2)23-38-34(33(30)40(32)46(42,43)28-18-11-6-12-19-28)39(24-26-14-7-4-8-15-26)25-27-16-9-5-10-17-27/h4-23H,3,24-25H2,1-2H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 632.74 g/mol, XLogP of 6.73, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-(2-ethoxy-3-pyridinyl)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146635180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).