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

C28H24FN5O4 — CID 10625598

IUPACmethyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIInChI=1S/C28H24FN5O4/c1-16-31-22-13-30-11-10-23(22)33(16)14-18-9-8-17(12-21(18)29)26(35)20-15-34(28(37)32(2)3)24-7-5-6-19(25(20)24)27(36)38-4/h5-13,15H,14H2,1-4H3
InChIKeyRKVXWSWFIMOEOF-UHFFFAOYSA-N
MW513.53 g/mol
LogP4.43
Rot. Bonds5

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

methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (PubChem CID 10625598) has the molecular formula C28H24FN5O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
PubChem CID10625598
Molecular FormulaC28H24FN5O4
Molecular Weight513.53 g/mol
Exact Mass513.18
IUPAC Namemethyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C
InChIInChI=1S/C28H24FN5O4/c1-16-31-22-13-30-11-10-23(22)33(16)14-18-9-8-17(12-21(18)29)26(35)20-15-34(28(37)32(2)3)24-7-5-6-19(25(20)24)27(36)38-4/h5-13,15H,14H2,1-4H3
InChIKeyRKVXWSWFIMOEOF-UHFFFAOYSA-N
XLogP4.43
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The IUPAC name of methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate (CID 10625598) is methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate.
What is the SMILES notation for methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The canonical SMILES for methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(F)c1)cn2C(=O)N(C)C.
What is the InChIKey of methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
The InChIKey is RKVXWSWFIMOEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O4/c1-16-31-22-13-30-11-10-23(22)33(16)14-18-9-8-17(12-21(18)29)26(35)20-15-34(28(37)32(2)3)24-7-5-6-19(25(20)24)27(36)38-4/h5-13,15H,14H2,1-4H3.
What are the key properties of methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate?
methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(dimethylcarbamoyl)-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-4-carboxylate is sourced from PubChem (CID 10625598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).