2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol

C23H32N2O5 — CID 46194743

IUPAC2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCOc1cc(CCc2ccc3c(c2)CCN3CC(N)(CO)CO)cc(OC)c1OC
InChIInChI=1S/C23H32N2O5/c1-28-20-11-17(12-21(29-2)22(20)30-3)5-4-16-6-7-19-18(10-16)8-9-25(19)13-23(24,14-26)15-27/h6-7,10-12,26-27H,4-5,8-9,13-15,24H2,1-3H3
InChIKeyGJJFSEDETJQRKT-UHFFFAOYSA-N
MW416.52 g/mol
LogP1.54
Rot. Bonds10

About 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol

2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (PubChem CID 46194743) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
PubChem CID46194743
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESCOc1cc(CCc2ccc3c(c2)CCN3CC(N)(CO)CO)cc(OC)c1OC
InChIInChI=1S/C23H32N2O5/c1-28-20-11-17(12-21(29-2)22(20)30-3)5-4-16-6-7-19-18(10-16)8-9-25(19)13-23(24,14-26)15-27/h6-7,10-12,26-27H,4-5,8-9,13-15,24H2,1-3H3
InChIKeyGJJFSEDETJQRKT-UHFFFAOYSA-N
XLogP1.54
TPSA97.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
CID 46194745
2-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]ethanol
CID 115105893
4-[2-[3-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715341
2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
CID 46194884
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 113217131
1-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpropan-2-amine
CID 120847632
3-[5-(methoxymethyl)-2,3-dihydroindol-1-yl]propanoic acid
CID 121204216
2-chloro-4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzoic acid
CID 19860116
2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
CID 137454022
2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 37202356
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindole-1-carboxamide
CID 113217130
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (CID 46194743) is 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is COc1cc(CCc2ccc3c(c2)CCN3CC(N)(CO)CO)cc(OC)c1OC.
What is the InChIKey of 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The InChIKey is GJJFSEDETJQRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-28-20-11-17(12-21(29-2)22(20)30-3)5-4-16-6-7-19-18(10-16)8-9-25(19)13-23(24,14-26)15-27/h6-7,10-12,26-27H,4-5,8-9,13-15,24H2,1-3H3.
What are the key properties of 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol has a molecular weight of 416.52 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46194743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).