2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol

C21H22Cl2N2O4 — CID 46194884

IUPAC2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESNC(CO)(CO)CN1CCc2cc(OCc3cc4c(Cl)cc(Cl)cc4o3)ccc21
InChIInChI=1S/C21H22Cl2N2O4/c22-14-6-18(23)17-8-16(29-20(17)7-14)9-28-15-1-2-19-13(5-15)3-4-25(19)10-21(24,11-26)12-27/h1-2,5-8,26-27H,3-4,9-12,24H2
InChIKeyFBQHSFTYWKCWBQ-UHFFFAOYSA-N
MW437.32 g/mol
LogP3.36
Rot. Bonds7

About 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol

2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (PubChem CID 46194884) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
PubChem CID46194884
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
SMILESNC(CO)(CO)CN1CCc2cc(OCc3cc4c(Cl)cc(Cl)cc4o3)ccc21
InChIInChI=1S/C21H22Cl2N2O4/c22-14-6-18(23)17-8-16(29-20(17)7-14)9-28-15-1-2-19-13(5-15)3-4-25(19)10-21(24,11-26)12-27/h1-2,5-8,26-27H,3-4,9-12,24H2
InChIKeyFBQHSFTYWKCWBQ-UHFFFAOYSA-N
XLogP3.36
TPSA92.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 86661762
2-amino-2-[[5-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol
CID 46194743
2-amino-2-[(5-octyl-2,3-dihydroindol-1-yl)methyl]propane-1,3-diol
CID 46194745
tert-butyl N-[5-[[4-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 90937686
2-amino-2-[[6-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]propane-1,3-diol
CID 46196022
2-[(2,4,6-trichlorophenoxy)methyl]furan
CID 53443486
2-amino-2-methyl-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]propan-1-one
CID 58020908
4,6-dichloro-1-benzofuran-2-carboxylic acid
CID 139957511
1-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpropan-2-amine
CID 120847632
2-[[3-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585395
4-[6-(difluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]butan-1-ol
CID 110931720
2-[(4-chlorophenoxy)methyl]-1-benzofuran-6-ol
CID 117179375

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol (CID 46194884) is 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is NC(CO)(CO)CN1CCc2cc(OCc3cc4c(Cl)cc(Cl)cc4o3)ccc21.
What is the InChIKey of 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
The InChIKey is FBQHSFTYWKCWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c22-14-6-18(23)17-8-16(29-20(17)7-14)9-28-15-1-2-19-13(5-15)3-4-25(19)10-21(24,11-26)12-27/h1-2,5-8,26-27H,3-4,9-12,24H2.
What are the key properties of 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol?
2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol has a molecular weight of 437.32 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[[5-[(4,6-dichloro-1-benzofuran-2-yl)methoxy]-2,3-dihydroindol-1-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 46194884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).