methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C25H28FN3O4 — CID 55663661

IUPACmethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O4/c1-33-25(32)22-14-16-6-2-5-9-21(16)29(22)15-23(30)28-20-8-4-3-7-19(20)24(31)27-18-12-10-17(26)11-13-18/h3-4,7-8,10-13,16,21-22H,2,5-6,9,14-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyIQPXQYKANKXKHS-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.82
Rot. Bonds6

About methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55663661) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55663661
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Namemethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O4/c1-33-25(32)22-14-16-6-2-5-9-21(16)29(22)15-23(30)28-20-8-4-3-7-19(20)24(31)27-18-12-10-17(26)11-13-18/h3-4,7-8,10-13,16,21-22H,2,5-6,9,14-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyIQPXQYKANKXKHS-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,3aS,7aS)-1-[2-(2-carbamoylanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 52501599
methyl (2S,3aS,7aR)-1-[2-(3-fluoroanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124743880
methyl (2S,3aS,7aR)-1-[2-oxo-2-(pyridin-4-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124726790
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
methyl (2S,3aS,7aR)-1-[2-oxo-2-(quinolin-5-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124789926
ethyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 26629566
methyl (2S,3aS,7aR)-1-[2-(benzylcarbamoylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124838839
N-(4-fluorophenyl)-2-[[2-[2-(N'-hydroxycarbamimidoyl)piperidin-1-yl]acetyl]amino]benzamide
CID 126808335
N-(4-fluorophenyl)-2-[[2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 8976718
N-(4-fluorophenyl)-2-[[2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 8976713
2-[[2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetyl]amino]-N-(4-fluorophenyl)benzamide
CID 36876914
cyclooctyl-[2-[2-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]azanium
CID 9265622

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55663661) is methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is IQPXQYKANKXKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-33-25(32)22-14-16-6-2-5-9-21(16)29(22)15-23(30)28-20-8-4-3-7-19(20)24(31)27-18-12-10-17(26)11-13-18/h3-4,7-8,10-13,16,21-22H,2,5-6,9,14-15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55663661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).