N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide

C17H20N4O2 — CID 59878895

IUPACN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)NCC#N
InChIInChI=1S/C17H20N4O2/c1-11(2)9-15(17(23)20-8-6-18)21-16(22)13-3-4-14-12(10-13)5-7-19-14/h3-5,7,10-11,15,19H,8-9H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyOEHBPLUJFVZASA-HNNXBMFYSA-N
MW312.37 g/mol
LogP1.95
Rot. Bonds6

About N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide

N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide (PubChem CID 59878895) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
PubChem CID59878895
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC NameN-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)NCC#N
InChIInChI=1S/C17H20N4O2/c1-11(2)9-15(17(23)20-8-6-18)21-16(22)13-3-4-14-12(10-13)5-7-19-14/h3-5,7,10-11,15,19H,8-9H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyOEHBPLUJFVZASA-HNNXBMFYSA-N
XLogP1.95
TPSA97.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
CID 7095205
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 87913020
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 86605303
4-amino-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 57003366
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
3-(aminomethyl)-N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 85049886
N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307
N-(3-methylbutan-2-yl)-1H-indole-5-carboxamide
CID 63718611
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381849
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide?
The IUPAC name of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide (CID 59878895) is N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide?
The canonical SMILES for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide is CC(C)C[C@H](NC(=O)c1ccc2[nH]ccc2c1)C(=O)NCC#N.
What is the InChIKey of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide?
The InChIKey is OEHBPLUJFVZASA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11(2)9-15(17(23)20-8-6-18)21-16(22)13-3-4-14-12(10-13)5-7-19-14/h3-5,7,10-11,15,19H,8-9H2,1-2H3,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide?
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 59878895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).