methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate

C28H26N4O5S — CID 10792315

IUPACmethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2S(=O)(=O)C(C)C
InChIInChI=1S/C28H26N4O5S/c1-17(2)38(35,36)32-16-22(26-21(28(34)37-4)6-5-7-25(26)32)27(33)20-10-8-19(9-11-20)15-31-18(3)30-23-14-29-13-12-24(23)31/h5-14,16-17H,15H2,1-4H3
InChIKeyWZJFHZDDJXYPSI-UHFFFAOYSA-N
MW530.61 g/mol
LogP4.35
Rot. Bonds7

About methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate

methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate (PubChem CID 10792315) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate
PubChem CID10792315
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Namemethyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2S(=O)(=O)C(C)C
InChIInChI=1S/C28H26N4O5S/c1-17(2)38(35,36)32-16-22(26-21(28(34)37-4)6-5-7-25(26)32)27(33)20-10-8-19(9-11-20)15-31-18(3)30-23-14-29-13-12-24(23)31/h5-14,16-17H,15H2,1-4H3
InChIKeyWZJFHZDDJXYPSI-UHFFFAOYSA-N
XLogP4.35
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate?
The IUPAC name of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate (CID 10792315) is methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate?
The canonical SMILES for methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2S(=O)(=O)C(C)C.
What is the InChIKey of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate?
The InChIKey is WZJFHZDDJXYPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-17(2)38(35,36)32-16-22(26-21(28(34)37-4)6-5-7-25(26)32)27(33)20-10-8-19(9-11-20)15-31-18(3)30-23-14-29-13-12-24(23)31/h5-14,16-17H,15H2,1-4H3.
What are the key properties of methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate?
methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-1-propan-2-ylsulfonylindole-4-carboxylate is sourced from PubChem (CID 10792315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).