methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate

C31H26ClF2N3O5 — CID 118332039

IUPACmethyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C31H26ClF2N3O5/c1-17(38)23-15-36(26-11-10-18(12-22(23)26)31(41)42-2)16-28(39)37-14-19(33)13-27(37)30(40)35-25-9-5-7-21(29(25)34)20-6-3-4-8-24(20)32/h3-12,15,19,27H,13-14,16H2,1-2H3,(H,35,40)/t19-,27+/m1/s1
InChIKeySEHGDFCSXQOQRJ-WINIVTDRSA-N
MW594.01 g/mol
LogP5.67
Rot. Bonds7

About methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate

methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate (PubChem CID 118332039) has the molecular formula C31H26ClF2N3O5 and a molecular weight of 594.01 g/mol. Its IUPAC name is methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
PubChem CID118332039
Molecular FormulaC31H26ClF2N3O5
Molecular Weight594.01 g/mol
Exact Mass593.15
IUPAC Namemethyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C31H26ClF2N3O5/c1-17(38)23-15-36(26-11-10-18(12-22(23)26)31(41)42-2)16-28(39)37-14-19(33)13-27(37)30(40)35-25-9-5-7-21(29(25)34)20-6-3-4-8-24(20)32/h3-12,15,19,27H,13-14,16H2,1-2H3,(H,35,40)/t19-,27+/m1/s1
InChIKeySEHGDFCSXQOQRJ-WINIVTDRSA-N
XLogP5.67
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.01
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate (CID 118332039) is methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate.
What is the SMILES notation for methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate is COC(=O)c1ccc2c(c1)c(C(C)=O)cn2CC(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
The InChIKey is SEHGDFCSXQOQRJ-WINIVTDRSA-N. The full InChI is InChI=1S/C31H26ClF2N3O5/c1-17(38)23-15-36(26-11-10-18(12-22(23)26)31(41)42-2)16-28(39)37-14-19(33)13-27(37)30(40)35-25-9-5-7-21(29(25)34)20-6-3-4-8-24(20)32/h3-12,15,19,27H,13-14,16H2,1-2H3,(H,35,40)/t19-,27+/m1/s1.
What are the key properties of methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate?
methyl 3-acetyl-1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate has a molecular weight of 594.01 g/mol, XLogP of 5.67, 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-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate is sourced from PubChem (CID 118332039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).