N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

C20H18N4O2 — CID 87849413

IUPACN-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCN(C#N)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C20H18N4O2/c1-24(13-21)20(26)18(23-19(25)14-7-3-2-4-8-14)11-15-12-22-17-10-6-5-9-16(15)17/h2-10,12,18,22H,11H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeySWKFLDFQMFHLPJ-SFHVURJKSA-N
MW346.39 g/mol
LogP2.45
Rot. Bonds5

About N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide

N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 87849413) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
PubChem CID87849413
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCN(C#N)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C20H18N4O2/c1-24(13-21)20(26)18(23-19(25)14-7-3-2-4-8-14)11-15-12-22-17-10-6-5-9-16(15)17/h2-10,12,18,22H,11H2,1H3,(H,23,25)/t18-/m0/s1
InChIKeySWKFLDFQMFHLPJ-SFHVURJKSA-N
XLogP2.45
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
N-[1-cyano-2-(1H-indol-3-yl)ethyl]benzamide
CID 582713
3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87927546
(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 7303855
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-methyl-N-phenylpropanamide
CID 94102423
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
2-acetamido-N-benzyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 10736544
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
N-[1,1-diethoxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 11748904
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (CID 87849413) is N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is CN(C#N)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is SWKFLDFQMFHLPJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-24(13-21)20(26)18(23-19(25)14-7-3-2-4-8-14)11-15-12-22-17-10-6-5-9-16(15)17/h2-10,12,18,22H,11H2,1H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 346.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87849413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).