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

C27H23N5O4 — CID 10672408

IUPACmethyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21
InChIInChI=1S/C27H23N5O4/c1-16-30-21-13-29-12-11-22(21)31(16)14-17-7-9-18(10-8-17)25(33)20-15-32(27(35)28-2)23-6-4-5-19(24(20)23)26(34)36-3/h4-13,15H,14H2,1-3H3,(H,28,35)
InChIKeyJOBGQOCZEFXTLQ-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.95
Rot. Bonds5

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

methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10672408) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10672408
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namemethyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21
InChIInChI=1S/C27H23N5O4/c1-16-30-21-13-29-12-11-22(21)31(16)14-17-7-9-18(10-8-17)25(33)20-15-32(27(35)28-2)23-6-4-5-19(24(20)23)26(34)36-3/h4-13,15H,14H2,1-3H3,(H,28,35)
InChIKeyJOBGQOCZEFXTLQ-UHFFFAOYSA-N
XLogP3.95
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10672408) is methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is CNC(=O)n1cc(C(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c2c(C(=O)OC)cccc21.
What is the InChIKey of methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is JOBGQOCZEFXTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-16-30-21-13-29-12-11-22(21)31(16)14-17-7-9-18(10-8-17)25(33)20-15-32(27(35)28-2)23-6-4-5-19(24(20)23)26(34)36-3/h4-13,15H,14H2,1-3H3,(H,28,35).
What are the key properties of methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10672408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).