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

C37H32N4O5S — CID 146634370

IUPACmethyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccnc1OC1CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H32N4O5S/c1-45-37(42)32-23-39-35(40(24-26-12-5-2-6-13-26)25-27-14-7-3-8-15-27)34-31(32)22-33(30-18-11-21-38-36(30)46-28-19-20-28)41(34)47(43,44)29-16-9-4-10-17-29/h2-18,21-23,28H,19-20,24-25H2,1H3
InChIKeyQAQIHBICTCEJDZ-UHFFFAOYSA-N
MW644.75 g/mol
LogP6.87
Rot. Bonds11

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

methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634370) has the molecular formula C37H32N4O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634370
Molecular FormulaC37H32N4O5S
Molecular Weight644.75 g/mol
Exact Mass644.21
IUPAC Namemethyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccnc1OC1CC1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H32N4O5S/c1-45-37(42)32-23-39-35(40(24-26-12-5-2-6-13-26)25-27-14-7-3-8-15-27)34-31(32)22-33(30-18-11-21-38-36(30)46-28-19-20-28)41(34)47(43,44)29-16-9-4-10-17-29/h2-18,21-23,28H,19-20,24-25H2,1H3
InChIKeyQAQIHBICTCEJDZ-UHFFFAOYSA-N
XLogP6.87
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634370) is methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccnc1OC1CC1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is QAQIHBICTCEJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O5S/c1-45-37(42)32-23-39-35(40(24-26-12-5-2-6-13-26)25-27-14-7-3-8-15-27)34-31(32)22-33(30-18-11-21-38-36(30)46-28-19-20-28)41(34)47(43,44)29-16-9-4-10-17-29/h2-18,21-23,28H,19-20,24-25H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-2-(2-cyclopropyloxy-3-pyridinyl)-7-(dibenzylamino)pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).