methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate

C26H24ClF2N3O5 — CID 77462429

IUPACmethyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)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)
InChIKeyOUTHDANQCLLPES-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-6-carboxylate

methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate (PubChem CID 77462429) 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-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate
PubChem CID77462429
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-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)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)
InChIKeyOUTHDANQCLLPES-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

Analyze methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate with MolForge

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Related Compounds

1-Cyclohexylcarbamoylmethyl-1H-indole-3-carboxylic acid methyl ester
CID 645611
1-Cyclohexylcarbamoylmethyl-1H-indole-6-carboxylic acid methyl ester
CID 848452
methyl 1-[2-(isopropylamino)-2-oxoethyl]-1H-indole-6-carboxylate
CID 848463
(S)-4-(1-(1-(3-chlorobenzyl)-5-fluoro-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890616
Methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate
CID 3155671
Methyl 3-[(1-acetylindole-3-carbonyl)amino]benzoate
CID 113207965
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-chlorophenyl)benzoic acid
CID 141736380
Ethyl 3-[(3-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylate
CID 44233749
ethyl 3-(3,4-difluorobenzylcarbamoyl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-6-carboxylate
CID 44234002
(2S,4R)-1-[2-[3-acetyl-6-(trifluoromethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57519913
(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-5-cyano-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 57520001
methyl 3-[[(2S,4R)-1-[(1-carbamoylindol-3-yl)carbamoyl]-4-fluoropyrrolidine-2-carbonyl]amino]-5-chlorobenzoate
CID 57520355

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-6-carboxylate?
The IUPAC name of methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate (CID 77462429) is methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-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-6-carboxylate?
The canonical SMILES for methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate is COC(=O)c1ccc2c(C(C)=O)cn(CC(=O)N3CC(F)CC3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylate?
The InChIKey is OUTHDANQCLLPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5/c1-14(33)19-12-31(21-8-15(26(36)37-2)6-7-18(19)21)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-6-carboxylate?
methyl 3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-6-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-6-carboxylate is sourced from PubChem (CID 77462429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).