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

C23H26N2O4 — CID 70255772

IUPAC[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CCc3ccccc32)c(C)c1
InChIInChI=1S/C23H26N2O4/c1-4-11-28-23(27)29-18-12-15(2)22(16(3)13-18)19(24)14-21(26)25-10-9-17-7-5-6-8-20(17)25/h4-8,12-13,19H,1,9-11,14,24H2,2-3H3
InChIKeyLBKIKZXBLCJROU-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.98
Rot. Bonds6

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

[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate (PubChem CID 70255772) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
PubChem CID70255772
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CCc3ccccc32)c(C)c1
InChIInChI=1S/C23H26N2O4/c1-4-11-28-23(27)29-18-12-15(2)22(16(3)13-18)19(24)14-21(26)25-10-9-17-7-5-6-8-20(17)25/h4-8,12-13,19H,1,9-11,14,24H2,2-3H3
InChIKeyLBKIKZXBLCJROU-UHFFFAOYSA-N
XLogP3.98
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(2-bromo-4-methoxy-6-methylphenyl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 70255890
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3-bromophenyl] methyl carbonate
CID 70253678
[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromophenyl] prop-2-enyl carbonate
CID 57222880
[4-[1-amino-3-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
CID 57157732
[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54026327
[4-[1-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-bromo-5-methylphenyl] ethyl carbonate
CID 57120640
[4-[2-amino-3-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate
CID 23301721
3-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 57044115
1-(2,3-dihydroindol-1-yl)-2-(3,4-dimethylphenoxy)propan-1-one
CID 132650039
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 110370799
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
3-(4-aminophenyl)-1-(2,3-dihydroindol-1-yl)butan-1-one
CID 104502030

Frequently Asked Questions

What is the IUPAC name of [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
The IUPAC name of [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate (CID 70255772) is [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate.
What is the SMILES notation for [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
The canonical SMILES for [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate is C=CCOC(=O)Oc1cc(C)c(C(N)CC(=O)N2CCc3ccccc32)c(C)c1.
What is the InChIKey of [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
The InChIKey is LBKIKZXBLCJROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-4-11-28-23(27)29-18-12-15(2)22(16(3)13-18)19(24)14-21(26)25-10-9-17-7-5-6-8-20(17)25/h4-8,12-13,19H,1,9-11,14,24H2,2-3H3.
What are the key properties of [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate?
[4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate has a molecular weight of 394.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] prop-2-enyl carbonate is sourced from PubChem (CID 70255772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).