(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate

C21H20ClNO4 — CID 7541687

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c[nH]c2ccccc12)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H20ClNO4/c22-17-8-15-11-25-13-27-21(15)16(9-17)12-26-20(24)7-3-4-14-10-23-19-6-2-1-5-18(14)19/h1-2,5-6,8-10,23H,3-4,7,11-13H2
InChIKeyYLATZJZOBCLFNE-UHFFFAOYSA-N
MW385.85 g/mol
LogP4.75
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate (PubChem CID 7541687) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate
PubChem CID7541687
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate
SMILESO=C(CCCc1c[nH]c2ccccc12)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H20ClNO4/c22-17-8-15-11-25-13-27-21(15)16(9-17)12-26-20(24)7-3-4-14-10-23-19-6-2-1-5-18(14)19/h1-2,5-6,8-10,23H,3-4,7,11-13H2
InChIKeyYLATZJZOBCLFNE-UHFFFAOYSA-N
XLogP4.75
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)methyl 4-(1H-indol-3-yl)butanoate
CID 7541533
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
4-(1H-indol-3-yl)butanamide
CID 588715
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(1H-indol-3-yl)butanoate
CID 5036747
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2434282
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7541618
ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate (CID 7541687) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate is O=C(CCCc1c[nH]c2ccccc12)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate?
The InChIKey is YLATZJZOBCLFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO4/c22-17-8-15-11-25-13-27-21(15)16(9-17)12-26-20(24)7-3-4-14-10-23-19-6-2-1-5-18(14)19/h1-2,5-6,8-10,23H,3-4,7,11-13H2.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate has a molecular weight of 385.85 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 7541687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).