methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

C41H38N4O6S — CID 146634335

IUPACmethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C3=NC(C)(C)CO3)cc1OC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H38N4O6S/c1-41(2)27-51-39(43-41)30-20-21-32(36(22-30)49-3)35-23-33-34(40(46)50-4)24-42-38(37(33)45(35)52(47,48)31-18-12-7-13-19-31)44(25-28-14-8-5-9-15-28)26-29-16-10-6-11-17-29/h5-24H,25-27H2,1-4H3
InChIKeyDSSHXOOVOCQVJN-UHFFFAOYSA-N
MW714.84 g/mol
LogP7.50
Rot. Bonds11

About methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate

methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (PubChem CID 146634335) has the molecular formula C41H38N4O6S and a molecular weight of 714.84 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
PubChem CID146634335
Molecular FormulaC41H38N4O6S
Molecular Weight714.84 g/mol
Exact Mass714.25
IUPAC Namemethyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate
SMILESCOC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C3=NC(C)(C)CO3)cc1OC)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C41H38N4O6S/c1-41(2)27-51-39(43-41)30-20-21-32(36(22-30)49-3)35-23-33-34(40(46)50-4)24-42-38(37(33)45(35)52(47,48)31-18-12-7-13-19-31)44(25-28-14-8-5-9-15-28)26-29-16-10-6-11-17-29/h5-24H,25-27H2,1-4H3
InChIKeyDSSHXOOVOCQVJN-UHFFFAOYSA-N
XLogP7.50
TPSA112.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.84
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate (CID 146634335) is methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1ccc(C3=NC(C)(C)CO3)cc1OC)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
The InChIKey is DSSHXOOVOCQVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O6S/c1-41(2)27-51-39(43-41)30-20-21-32(36(22-30)49-3)35-23-33-34(40(46)50-4)24-42-38(37(33)45(35)52(47,48)31-18-12-7-13-19-31)44(25-28-14-8-5-9-15-28)26-29-16-10-6-11-17-29/h5-24H,25-27H2,1-4H3.
What are the key properties of methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate?
methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate has a molecular weight of 714.84 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-7-(dibenzylamino)-2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methoxyphenyl]pyrrolo[2,3-c]pyridine-4-carboxylate is sourced from PubChem (CID 146634335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).