[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate

C20H21N3O3 — CID 67599922

IUPAC[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate
SMILESCC(=O)C(Cc1c[nH]c2ccccc12)(NCc1ccccc1)OC(N)=O
InChIInChI=1S/C20H21N3O3/c1-14(24)20(26-19(21)25,23-12-15-7-3-2-4-8-15)11-16-13-22-18-10-6-5-9-17(16)18/h2-10,13,22-23H,11-12H2,1H3,(H2,21,25)
InChIKeyIKDJJRIIRQENGH-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.88
Rot. Bonds7

About [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate

[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate (PubChem CID 67599922) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate
PubChem CID67599922
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate
SMILESCC(=O)C(Cc1c[nH]c2ccccc12)(NCc1ccccc1)OC(N)=O
InChIInChI=1S/C20H21N3O3/c1-14(24)20(26-19(21)25,23-12-15-7-3-2-4-8-15)11-16-13-22-18-10-6-5-9-17(16)18/h2-10,13,22-23H,11-12H2,1H3,(H2,21,25)
InChIKeyIKDJJRIIRQENGH-UHFFFAOYSA-N
XLogP2.88
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-amino-2-(1H-indol-3-ylmethyl)-3,3-dimethyl-1-sulfanylidenebutan-2-yl] carbamate
CID 87622971
[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] carbamate
CID 67811308
methyl (2S)-2-amino-3-(1H-indol-3-yl)-2-(111C)methylpropanoate
CID 14066612
methyl 2-(1H-indol-3-ylmethylamino)-2-methylpropanoate
CID 62332433
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]acetamide
CID 113086281
(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
(2S)-2-(1H-indol-3-ylmethyl)-2-(methylamino)-4-phenyl-3-sulfanylidenebutanoic acid
CID 88778493
3-(1H-indol-3-yl)-2,2-dimethyl-N-(2-phenylethyl)propanamide
CID 23356005
N-benzyl-2-(1H-indol-3-yl)ethanamine;oxalic acid
CID 17367556
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
2-amino-2-(1H-indol-3-ylmethyl)but-3-ynamide
CID 88799514

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate?
The IUPAC name of [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate (CID 67599922) is [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate.
What is the SMILES notation for [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate?
The canonical SMILES for [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate is CC(=O)C(Cc1c[nH]c2ccccc12)(NCc1ccccc1)OC(N)=O.
What is the InChIKey of [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate?
The InChIKey is IKDJJRIIRQENGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-14(24)20(26-19(21)25,23-12-15-7-3-2-4-8-15)11-16-13-22-18-10-6-5-9-17(16)18/h2-10,13,22-23H,11-12H2,1H3,(H2,21,25).
What are the key properties of [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate?
[2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate has a molecular weight of 351.41 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-1-(1H-indol-3-yl)-3-oxobutan-2-yl] carbamate is sourced from PubChem (CID 67599922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).