(2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide

C17H19FN4O3 — CID 125014734

IUPAC(2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCN1C(C)=O
InChIInChI=1S/C17H19FN4O3/c1-10(23)22-6-5-21(9-15(22)16(24)19-2)17(25)14-8-11-7-12(18)3-4-13(11)20-14/h3-4,7-8,15,20H,5-6,9H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyWOOIDJHFSQJSIU-HNNXBMFYSA-N
MW346.36 g/mol
LogP0.73
Rot. Bonds2

About (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide

(2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide (PubChem CID 125014734) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide
PubChem CID125014734
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name(2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCN1C(C)=O
InChIInChI=1S/C17H19FN4O3/c1-10(23)22-6-5-21(9-15(22)16(24)19-2)17(25)14-8-11-7-12(18)3-4-13(11)20-14/h3-4,7-8,15,20H,5-6,9H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyWOOIDJHFSQJSIU-HNNXBMFYSA-N
XLogP0.73
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-fluoro-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 24764568
1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 110086615
(2R)-1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 124982107
1-acetyl-4-(4-methoxy-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 110086604
4-(5-fluoro-1H-indole-2-carbonyl)-1-propan-2-ylpiperazine-2-carboxamide
CID 110086124
4-(5-fluoro-1H-indole-2-carbonyl)-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086127
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 26315953
(2,6-dimethylmorpholin-4-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 4905053
(5-fluoro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034137
(5-fluoro-1H-indol-2-yl)-[(3R)-3-[6-methyl-4-(methylamino)-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 124982715
(2-cyclopentylpyrrolidin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 87042859
2-[4-(5-fluoro-1H-indole-2-carbonyl)morpholin-2-yl]acetic acid
CID 119248354

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide (CID 125014734) is (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCN1C(C)=O.
What is the InChIKey of (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is WOOIDJHFSQJSIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-10(23)22-6-5-21(9-15(22)16(24)19-2)17(25)14-8-11-7-12(18)3-4-13(11)20-14/h3-4,7-8,15,20H,5-6,9H2,1-2H3,(H,19,24)/t15-/m0/s1.
What are the key properties of (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide?
(2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-4-(5-fluoro-1H-indole-2-carbonyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 125014734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).