1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid

C21H26FN3O4S — CID 4905657

IUPAC1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H26FN3O4S/c1-24-17-4-3-15(22)11-14(17)12-18(24)19(26)23-16(7-10-30-2)20(27)25-8-5-13(6-9-25)21(28)29/h3-4,11-13,16H,5-10H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyUDQVOGNPAYNWFR-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.49
Rot. Bonds7

About 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid

1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 4905657) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
PubChem CID4905657
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC Name1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCSCCC(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H26FN3O4S/c1-24-17-4-3-15(22)11-14(17)12-18(24)19(26)23-16(7-10-30-2)20(27)25-8-5-13(6-9-25)21(28)29/h3-4,11-13,16H,5-10H2,1-2H3,(H,23,26)(H,28,29)
InChIKeyUDQVOGNPAYNWFR-UHFFFAOYSA-N
XLogP2.49
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[2-[(1,5-dimethylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid
CID 4871395
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367
1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]piperidine-4-carboxylic acid
CID 119349803
N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
1-[(2S,3R)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-methylpentanoyl]piperidine-4-carboxylic acid
CID 40962869
1-[(2S)-2-[(5-methoxy-1-methylindole-2-carbonyl)amino]-3-methylbutanoyl]piperidine-4-carboxylic acid
CID 7554262
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
1-[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]pyrrolidine-3-carboxylic acid
CID 119355151
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213
(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 97181355

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid (CID 4905657) is 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid is CSCCC(NC(=O)c1cc2cc(F)ccc2n1C)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is UDQVOGNPAYNWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-24-17-4-3-15(22)11-14(17)12-18(24)19(26)23-16(7-10-30-2)20(27)25-8-5-13(6-9-25)21(28)29/h3-4,11-13,16H,5-10H2,1-2H3,(H,23,26)(H,28,29).
What are the key properties of 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid?
1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 435.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4905657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).