methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate

C27H25N5O5S — CID 10768575

IUPACmethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(S(=O)(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C27H25N5O5S/c1-17-29-21-14-28-13-12-22(21)31(17)15-18-8-10-19(11-9-18)38(35,36)24-16-32(27(34)30(2)3)23-7-5-6-20(25(23)24)26(33)37-4/h5-14,16H,15H2,1-4H3
InChIKeyLYYQMIFJPLPVNE-UHFFFAOYSA-N
MW531.59 g/mol
LogP3.89
Rot. Bonds5

About methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate

methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate (PubChem CID 10768575) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate
PubChem CID10768575
Molecular FormulaC27H25N5O5S
Molecular Weight531.59 g/mol
Exact Mass531.16
IUPAC Namemethyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(S(=O)(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIInChI=1S/C27H25N5O5S/c1-17-29-21-14-28-13-12-22(21)31(17)15-18-8-10-19(11-9-18)38(35,36)24-16-32(27(34)30(2)3)23-7-5-6-20(25(23)24)26(33)37-4/h5-14,16H,15H2,1-4H3
InChIKeyLYYQMIFJPLPVNE-UHFFFAOYSA-N
XLogP3.89
TPSA116.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate (CID 10768575) is methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate is COC(=O)c1cccc2c1c(S(=O)(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate?
The InChIKey is LYYQMIFJPLPVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-17-29-21-14-28-13-12-22(21)31(17)15-18-8-10-19(11-9-18)38(35,36)24-16-32(27(34)30(2)3)23-7-5-6-20(25(23)24)26(33)37-4/h5-14,16H,15H2,1-4H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]sulfonylindole-4-carboxylate is sourced from PubChem (CID 10768575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).