1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea

C18H17N3O3 — CID 129352572

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea
SMILESO=C(NC[C@@H]1COc2ccccc2O1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C18H17N3O3/c22-18(21-15-5-3-4-14-13(15)8-9-19-14)20-10-12-11-23-16-6-1-2-7-17(16)24-12/h1-9,12,19H,10-11H2,(H2,20,21,22)/t12-/m1/s1
InChIKeyQUPDRYNBTSLSHW-GFCCVEGCSA-N
MW323.35 g/mol
LogP3.13
Rot. Bonds3

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea (PubChem CID 129352572) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea
PubChem CID129352572
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea
SMILESO=C(NC[C@@H]1COc2ccccc2O1)Nc1cccc2[nH]ccc12
InChIInChI=1S/C18H17N3O3/c22-18(21-15-5-3-4-14-13(15)8-9-19-14)20-10-12-11-23-16-6-1-2-7-17(16)24-12/h1-9,12,19H,10-11H2,(H2,20,21,22)/t12-/m1/s1
InChIKeyQUPDRYNBTSLSHW-GFCCVEGCSA-N
XLogP3.13
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-iodophenyl)urea
CID 108869065
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-(3-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108870211
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 38159215
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-thiophen-2-ylurea
CID 108889241
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1,2-oxazol-5-yl)urea
CID 108814200
1-(2-chloro-6-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 108896647
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-pyridin-3-ylurea
CID 40954267
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea (CID 129352572) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea is O=C(NC[C@@H]1COc2ccccc2O1)Nc1cccc2[nH]ccc12.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea?
The InChIKey is QUPDRYNBTSLSHW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-18(21-15-5-3-4-14-13(15)8-9-19-14)20-10-12-11-23-16-6-1-2-7-17(16)24-12/h1-9,12,19H,10-11H2,(H2,20,21,22)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea has a molecular weight of 323.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea is sourced from PubChem (CID 129352572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).