1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H23FN2O4 — CID 119169029

IUPAC1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(Cc1cccc(F)c1)NCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C19H23FN2O4/c20-14-6-3-4-12(8-14)9-17(23)21-11-18(24)22-15-7-2-1-5-13(15)10-16(22)19(25)26/h3-4,6,8,13,15-16H,1-2,5,7,9-11H2,(H,21,23)(H,25,26)
InChIKeyBFPKBZJZRLUPIA-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.73
Rot. Bonds5

About 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169029) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169029
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(Cc1cccc(F)c1)NCC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C19H23FN2O4/c20-14-6-3-4-12(8-14)9-17(23)21-11-18(24)22-15-7-2-1-5-13(15)10-16(22)19(25)26/h3-4,6,8,13,15-16H,1-2,5,7,9-11H2,(H,21,23)(H,25,26)
InChIKeyBFPKBZJZRLUPIA-UHFFFAOYSA-N
XLogP1.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[2-(3-fluorophenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169456
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 72523464
(2S,3aS,7aS)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125137065
1-[2-(1,3-benzodioxole-5-carbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 120513102
trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 154807680
3-amino-N-[[1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]piperidin-2-yl]methyl]propanamide
CID 120578113
1-[2-[(3-fluorobenzoyl)amino]acetyl]piperidine-2-carboxylic acid
CID 120515000
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250956
1-[2-(2-methylphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107507
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
2-(3-fluorophenyl)-N-[2-[(2-hydroxycyclopentyl)methylamino]-2-oxoethyl]acetamide
CID 111464107
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 112991714

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169029) is 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(Cc1cccc(F)c1)NCC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BFPKBZJZRLUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c20-14-6-3-4-12(8-14)9-17(23)21-11-18(24)22-15-7-2-1-5-13(15)10-16(22)19(25)26/h3-4,6,8,13,15-16H,1-2,5,7,9-11H2,(H,21,23)(H,25,26).
What are the key properties of 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 362.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-fluorophenyl)acetyl]amino]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).