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

C14H16N2O3 — CID 76748095

IUPACmethyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1c[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C14H16N2O3/c1-9(17)13(16-14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,18)
InChIKeyKLQGAYWOQRTWGY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.02
Rot. Bonds4

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

methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate (PubChem CID 76748095) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
PubChem CID76748095
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(Cc1c[nH]c2ccccc12)C(C)=O
InChIInChI=1S/C14H16N2O3/c1-9(17)13(16-14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,18)
InChIKeyKLQGAYWOQRTWGY-UHFFFAOYSA-N
XLogP2.02
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
CID 101193905
2-amino-N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]-3-methylbutanamide
CID 172572084
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]formamide
CID 123425108
N-[(2S)-1-(1H-indol-3-yl)-3-oxobutan-2-yl]hexanamide
CID 135165358
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl (2S)-3-(1H-indol-3-yl)-2-(3-methylbut-2-enoxycarbonylamino)propanoate
CID 91978814
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate (CID 76748095) is methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate is COC(=O)NC(Cc1c[nH]c2ccccc12)C(C)=O.
What is the InChIKey of methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate?
The InChIKey is KLQGAYWOQRTWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(17)13(16-14(18)19-2)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8,13,15H,7H2,1-2H3,(H,16,18).
What are the key properties of methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate?
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate has a molecular weight of 260.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76748095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).