[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate

C21H24N2O4 — CID 54026327

IUPAC[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@@H](N)C(=O)N2CCc3ccccc32)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-13-10-16(27-21(25)26-3)11-14(2)17(13)12-18(22)20(24)23-9-8-15-6-4-5-7-19(15)23/h4-7,10-11,18H,8-9,12,22H2,1-3H3/t18-/m1/s1
InChIKeyLCLHZUPDLAWQEF-GOSISDBHSA-N
MW368.43 g/mol
LogP2.91
Rot. Bonds4

About [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate

[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate (PubChem CID 54026327) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
PubChem CID54026327
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@@H](N)C(=O)N2CCc3ccccc32)c(C)c1
InChIInChI=1S/C21H24N2O4/c1-13-10-16(27-21(25)26-3)11-14(2)17(13)12-18(22)20(24)23-9-8-15-6-4-5-7-19(15)23/h4-7,10-11,18H,8-9,12,22H2,1-3H3/t18-/m1/s1
InChIKeyLCLHZUPDLAWQEF-GOSISDBHSA-N
XLogP2.91
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54517051
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-(4-hydroxy-2,6-dimethylphenyl)propan-1-one
CID 23301617
[4-[2-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] ethyl carbonate
CID 23301641
[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
CID 23301721
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 132650039
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 23301657
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3-bromophenyl] methyl carbonate
CID 70253678
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
CID 70255772
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588
phenyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348139
(2R)-2-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 54286899
ethyl N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348137

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The IUPAC name of [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate (CID 54026327) is [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate.
What is the SMILES notation for [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The canonical SMILES for [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate is COC(=O)Oc1cc(C)c(C[C@@H](N)C(=O)N2CCc3ccccc32)c(C)c1.
What is the InChIKey of [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
The InChIKey is LCLHZUPDLAWQEF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-10-16(27-21(25)26-3)11-14(2)17(13)12-18(22)20(24)23-9-8-15-6-4-5-7-19(15)23/h4-7,10-11,18H,8-9,12,22H2,1-3H3/t18-/m1/s1.
What are the key properties of [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate?
[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate has a molecular weight of 368.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate is sourced from PubChem (CID 54026327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).