N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide

C21H20FN5O2 — CID 10340528

IUPACN-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
SMILESN#CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1F
InChIInChI=1S/C21H20FN5O2/c22-17-7-3-1-5-14(17)12-26-21(29)27-19(20(28)24-10-9-23)11-15-13-25-18-8-4-2-6-16(15)18/h1-8,13,19,25H,10-12H2,(H,24,28)(H2,26,27,29)
InChIKeyAHCRJQHHBSTPOY-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.36
Rot. Bonds7

About N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide

N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide (PubChem CID 10340528) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
PubChem CID10340528
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC NameN-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide
SMILESN#CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1F
InChIInChI=1S/C21H20FN5O2/c22-17-7-3-1-5-14(17)12-26-21(29)27-19(20(28)24-10-9-23)11-15-13-25-18-8-4-2-6-16(15)18/h1-8,13,19,25H,10-12H2,(H,24,28)(H2,26,27,29)
InChIKeyAHCRJQHHBSTPOY-UHFFFAOYSA-N
XLogP2.36
TPSA109.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
CID 10343791
N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
CID 10072609
N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
3-(1H-indol-3-yl)-2-(naphthalen-1-ylmethylcarbamoylamino)propanoic acid
CID 45331741
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962
(2R)-2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51519517
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 146680892
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide (CID 10340528) is N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide is N#CCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1F.
What is the InChIKey of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide?
The InChIKey is AHCRJQHHBSTPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-17-7-3-1-5-14(17)12-26-21(29)27-19(20(28)24-10-9-23)11-15-13-25-18-8-4-2-6-16(15)18/h1-8,13,19,25H,10-12H2,(H,24,28)(H2,26,27,29).
What are the key properties of N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide?
N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide has a molecular weight of 393.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 10340528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).