methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate

C26H24ClF2N3O5 — CID 118341456

IUPACmethyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CC(F)CC1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35)
InChIKeyXSRKGHCHHFINKN-UHFFFAOYSA-N
MW531.94 g/mol
LogP3.68
Rot. Bonds7

About methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate

methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate (PubChem CID 118341456) has the molecular formula C26H24ClF2N3O5 and a molecular weight of 531.94 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
PubChem CID118341456
Molecular FormulaC26H24ClF2N3O5
Molecular Weight531.94 g/mol
Exact Mass531.14
IUPAC Namemethyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CC(F)CC1C(=O)NCc1cccc(Cl)c1F
InChIInChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35)
InChIKeyXSRKGHCHHFINKN-UHFFFAOYSA-N
XLogP3.68
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.94
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate (CID 118341456) is methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1CC(F)CC1C(=O)NCc1cccc(Cl)c1F.
What is the InChIKey of methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The InChIKey is XSRKGHCHHFINKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-7-6-15(8-18(19)21)26(36)37-2)13-23(34)32-11-17(28)9-22(32)25(35)30-10-16-4-3-5-20(27)24(16)29/h3-8,12,17,22H,9-11,13H2,1-2H3,(H,30,35).
What are the key properties of methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate has a molecular weight of 531.94 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate is sourced from PubChem (CID 118341456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).