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

C26H25N3O4 — CID 59786717

IUPAC7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESNc1cccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)c1
InChIInChI=1S/C26H25N3O4/c27-19-5-3-4-16(10-19)17-12-22(25-24(13-17)32-8-9-33-25)26(31)29-20(15-30)11-18-14-28-23-7-2-1-6-21(18)23/h1-7,10,12-14,20,28,30H,8-9,11,15,27H2,(H,29,31)/t20-/m1/s1
InChIKeyQSHSLVMDFWZNIB-HXUWFJFHSA-N
MW443.50 g/mol
LogP3.52
Rot. Bonds6

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

7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 59786717) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID59786717
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESNc1cccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)c1
InChIInChI=1S/C26H25N3O4/c27-19-5-3-4-16(10-19)17-12-22(25-24(13-17)32-8-9-33-25)26(31)29-20(15-30)11-18-14-28-23-7-2-1-6-21(18)23/h1-7,10,12-14,20,28,30H,8-9,11,15,27H2,(H,29,31)/t20-/m1/s1
InChIKeyQSHSLVMDFWZNIB-HXUWFJFHSA-N
XLogP3.52
TPSA109.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
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
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
5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 72562070
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
N-[1-amino-3-(1H-indol-3-yl)propan-2-yl]-5-(3-aminophenyl)-2-(trifluoromethoxy)benzamide
CID 89204768
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
5-(3,5-dimethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 71065400
5-(3-acetylphenyl)-2-ethoxy-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71215129
5-(3-chlorophenyl)-2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 58832162

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 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) is 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Nc1cccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)c1.
What is the InChIKey of 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is QSHSLVMDFWZNIB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N3O4/c27-19-5-3-4-16(10-19)17-12-22(25-24(13-17)32-8-9-33-25)26(31)29-20(15-30)11-18-14-28-23-7-2-1-6-21(18)23/h1-7,10,12-14,20,28,30H,8-9,11,15,27H2,(H,29,31)/t20-/m1/s1.
What are the key properties of 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 59786717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).