N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C26H24N2O5 — CID 59786728

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(O)cc2)cc2c1OCCO2
InChIInChI=1S/C26H24N2O5/c29-15-19(11-18-14-27-23-4-2-1-3-21(18)23)28-26(31)22-12-17(16-5-7-20(30)8-6-16)13-24-25(22)33-10-9-32-24/h1-8,12-14,19,27,29-30H,9-11,15H2,(H,28,31)/t19-/m1/s1
InChIKeyRLFFGKUARADYNI-LJQANCHMSA-N
MW444.49 g/mol
LogP3.65
Rot. Bonds6

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 59786728) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID59786728
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(O)cc2)cc2c1OCCO2
InChIInChI=1S/C26H24N2O5/c29-15-19(11-18-14-27-23-4-2-1-3-21(18)23)28-26(31)22-12-17(16-5-7-20(30)8-6-16)13-24-25(22)33-10-9-32-24/h1-8,12-14,19,27,29-30H,9-11,15H2,(H,28,31)/t19-/m1/s1
InChIKeyRLFFGKUARADYNI-LJQANCHMSA-N
XLogP3.65
TPSA103.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786717
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(pyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786723
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(1-methylindol-5-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786662
5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 72562070
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(6-methoxy-3-pyridinyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 59786669
5-(1-benzofuran-2-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24962031
2-bromo-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[4-(methylcarbamoyl)phenyl]benzamide
CID 71065384
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[[4-(methylcarbamoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 71069117
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
tert-butyl 2-[5-[[(2R)-1-(7-bromo-2,3-dihydro-1,4-benzodioxine-5-carbonyl)oxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-2,3-dihydro-1,4-benzodioxin-7-yl]pyrrole-1-carboxylate
CID 69257875

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 59786728) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(O)cc2)cc2c1OCCO2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is RLFFGKUARADYNI-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-15-19(11-18-14-27-23-4-2-1-3-21(18)23)28-26(31)22-12-17(16-5-7-20(30)8-6-16)13-24-25(22)33-10-9-32-24/h1-8,12-14,19,27,29-30H,9-11,15H2,(H,28,31)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 59786728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).