N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide

C21H20N4O2 — CID 140510216

IUPACN-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC(Cc2ccccc2)C(=O)NCC#N)cc2ccccc21
InChIInChI=1S/C21H20N4O2/c1-25-18-10-6-5-9-16(18)14-19(25)21(27)24-17(20(26)23-12-11-22)13-15-7-3-2-4-8-15/h2-10,14,17H,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyMEBGPCODOWMBOI-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.16
Rot. Bonds6

About N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide

N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide (PubChem CID 140510216) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
PubChem CID140510216
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC NameN-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NC(Cc2ccccc2)C(=O)NCC#N)cc2ccccc21
InChIInChI=1S/C21H20N4O2/c1-25-18-10-6-5-9-16(18)14-19(25)21(27)24-17(20(26)23-12-11-22)13-15-7-3-2-4-8-15/h2-10,14,17H,12-13H2,1H3,(H,23,26)(H,24,27)
InChIKeyMEBGPCODOWMBOI-UHFFFAOYSA-N
XLogP2.16
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 4908213
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoic acid
CID 4902610
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 71934697
2-[[2-[(5-chloro-1-methylindole-2-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 4837291
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
(2S)-N-(cyanomethyl)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 10949332
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
2-[2-[(5-methoxy-1-methylindole-2-carbonyl)amino]propanoylamino]-3-phenylpropanoic acid
CID 4868507
1-methyl-N-(3-methylbutan-2-yl)indole-2-carboxamide
CID 18712124
3-methyl-2-[(1-methylindole-2-carbonyl)amino]butanoic acid
CID 118985938

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide (CID 140510216) is N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide is Cn1c(C(=O)NC(Cc2ccccc2)C(=O)NCC#N)cc2ccccc21.
What is the InChIKey of N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?
The InChIKey is MEBGPCODOWMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-25-18-10-6-5-9-16(18)14-19(25)21(27)24-17(20(26)23-12-11-22)13-15-7-3-2-4-8-15/h2-10,14,17H,12-13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide?
N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide has a molecular weight of 360.42 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 140510216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).