[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate

C15H18N2O4 — CID 101193905

IUPAC[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
SMILESCOC(=O)N[C@H](COC(C)=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H18N2O4/c1-10(18)21-9-12(17-15(19)20-2)7-11-8-16-14-6-4-3-5-13(11)14/h3-6,8,12,16H,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyQSXIDWJXTMUYLU-LBPRGKRZSA-N
MW290.32 g/mol
LogP2.00
Rot. Bonds5

About [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate

[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate (PubChem CID 101193905) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
PubChem CID101193905
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate
SMILESCOC(=O)N[C@H](COC(C)=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H18N2O4/c1-10(18)21-9-12(17-15(19)20-2)7-11-8-16-14-6-4-3-5-13(11)14/h3-6,8,12,16H,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyQSXIDWJXTMUYLU-LBPRGKRZSA-N
XLogP2.00
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]carbamate
CID 76748095
[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]propyl] acetate
CID 101070794
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]azanium
CID 142070934
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
(3S)-4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7010027
[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropyl] acetate
CID 42630937
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate?
The IUPAC name of [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate (CID 101193905) is [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate.
What is the SMILES notation for [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate?
The canonical SMILES for [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate is COC(=O)N[C@H](COC(C)=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate?
The InChIKey is QSXIDWJXTMUYLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(18)21-9-12(17-15(19)20-2)7-11-8-16-14-6-4-3-5-13(11)14/h3-6,8,12,16H,7,9H2,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate?
[(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate has a molecular weight of 290.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propyl] acetate is sourced from PubChem (CID 101193905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).