(3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H21ClN4O5 — CID 1391208

IUPAC(3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@H]1COc2ccccc2O1)/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C26H21ClN4O5/c27-18-9-3-1-7-16(18)14-31-19-10-4-2-8-17(19)24(26(31)34)30-29-23(32)13-28-25(33)22-15-35-20-11-5-6-12-21(20)36-22/h1-12,22,34H,13-15H2,(H,28,33)/b30-29+/t22-/m1/s1
InChIKeyGQKQTIOWXPVVEQ-VLYIQUAWSA-N
MW504.93 g/mol
LogP4.62
Rot. Bonds6

About (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1391208) has the molecular formula C26H21ClN4O5 and a molecular weight of 504.93 g/mol. Its IUPAC name is (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1391208
Molecular FormulaC26H21ClN4O5
Molecular Weight504.93 g/mol
Exact Mass504.12
IUPAC Name(3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@H]1COc2ccccc2O1)/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C26H21ClN4O5/c27-18-9-3-1-7-16(18)14-31-19-10-4-2-8-17(19)24(26(31)34)30-29-23(32)13-28-25(33)22-15-35-20-11-5-6-12-21(20)36-22/h1-12,22,34H,13-15H2,(H,28,33)/b30-29+/t22-/m1/s1
InChIKeyGQKQTIOWXPVVEQ-VLYIQUAWSA-N
XLogP4.62
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4210172
methyl 2-[3-[[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 3586516
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490
[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminourea
CID 2406850
(E)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135526905
N-(1-benzyl-5-bromo-2-hydroxyindol-3-yl)imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4255048
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminobenzenesulfonamide
CID 2461663
2-chloro-N-[2-hydroxy-1-(naphthalen-1-ylmethyl)indol-3-yl]iminobenzamide
CID 137172299
N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
CID 137179335
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
(3R)-6-tert-butyl-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1270594
N-(1-benzyl-2-hydroxyindol-3-yl)imino-1,3-benzodioxole-5-carboxamide
CID 2592780

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1391208) is (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CNC(=O)[C@H]1COc2ccccc2O1)/N=N/c1c(O)n(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is GQKQTIOWXPVVEQ-VLYIQUAWSA-N. The full InChI is InChI=1S/C26H21ClN4O5/c27-18-9-3-1-7-16(18)14-31-19-10-4-2-8-17(19)24(26(31)34)30-29-23(32)13-28-25(33)22-15-35-20-11-5-6-12-21(20)36-22/h1-12,22,34H,13-15H2,(H,28,33)/b30-29+/t22-/m1/s1.
What are the key properties of (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 504.93 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]diazenyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1391208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).