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

C22H21ClN4O2 — CID 87927546

IUPAC3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCCN(C#N)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C22H21ClN4O2/c1-2-27(14-24)22(29)20(11-17-13-25-19-9-4-3-8-18(17)19)26-21(28)16-7-5-6-15(10-16)12-23/h3-10,13,20,25H,2,11-12H2,1H3,(H,26,28)
InChIKeyNZLXKQCBVXZUIS-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.58
Rot. Bonds7

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

3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 87927546) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
PubChem CID87927546
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
SMILESCCN(C#N)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(CCl)c1
InChIInChI=1S/C22H21ClN4O2/c1-2-27(14-24)22(29)20(11-17-13-25-19-9-4-3-8-18(17)19)26-21(28)16-7-5-6-15(10-16)12-23/h3-10,13,20,25H,2,11-12H2,1H3,(H,26,28)
InChIKeyNZLXKQCBVXZUIS-UHFFFAOYSA-N
XLogP3.58
TPSA88.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-benzothiophen-3-yl)-1-[cyano(ethyl)amino]-1-oxopropan-2-yl]-3-(chloromethyl)benzamide
CID 87927870
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87849413
N-cyano-N-ethyl-2-[3-(1H-indol-3-yl)propanoylamino]-3-naphthalen-2-ylpropanamide
CID 87927086
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
N-[1-cyano-2-(1H-indol-3-yl)ethyl]benzamide
CID 582713
3-ethoxy-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]benzamide
CID 59897088
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-3-methoxybenzamide
CID 110286403
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
N-[(2R)-1-[benzyl(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 15104627

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide (CID 87927546) is 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is CCN(C#N)C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is NZLXKQCBVXZUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-2-27(14-24)22(29)20(11-17-13-25-19-9-4-3-8-18(17)19)26-21(28)16-7-5-6-15(10-16)12-23/h3-10,13,20,25H,2,11-12H2,1H3,(H,26,28).
What are the key properties of 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide?
3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[1-[cyano(ethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87927546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).