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

C26H25N3O3 — CID 38159215

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
SMILESO=C(NC[C@@H]1COc2ccccc2O1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H25N3O3/c30-26(28-14-19-17-31-24-12-6-7-13-25(24)32-19)29-15-21(18-8-2-1-3-9-18)22-16-27-23-11-5-4-10-20(22)23/h1-13,16,19,21,27H,14-15,17H2,(H2,28,29,30)/t19-,21-/m1/s1
InChIKeySBDRTVHQZZJOBM-TZIWHRDSSA-N
MW427.50 g/mol
LogP4.44
Rot. Bonds6

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

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea (PubChem CID 38159215) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
PubChem CID38159215
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
SMILESO=C(NC[C@@H]1COc2ccccc2O1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C26H25N3O3/c30-26(28-14-19-17-31-24-12-6-7-13-25(24)32-19)29-15-21(18-8-2-1-3-9-18)22-16-27-23-11-5-4-10-20(22)23/h1-13,16,19,21,27H,14-15,17H2,(H2,28,29,30)/t19-,21-/m1/s1
InChIKeySBDRTVHQZZJOBM-TZIWHRDSSA-N
XLogP4.44
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2114078
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1H-indol-4-yl)urea
CID 129352572
1-[2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]-3-[(4-fluorophenyl)methyl]urea
CID 50801431
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
1-[2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 154834077
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3-methylfuran-2-carboxamide
CID 17449245
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
2-chloro-N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 35130080
(4S)-N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2-oxoimidazolidine-4-carboxamide
CID 97081227
1-(3-fluorophenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 92892940

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea (CID 38159215) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea is O=C(NC[C@@H]1COc2ccccc2O1)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea?
The InChIKey is SBDRTVHQZZJOBM-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-26(28-14-19-17-31-24-12-6-7-13-25(24)32-19)29-15-21(18-8-2-1-3-9-18)22-16-27-23-11-5-4-10-20(22)23/h1-13,16,19,21,27H,14-15,17H2,(H2,28,29,30)/t19-,21-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea has a molecular weight of 427.50 g/mol, XLogP of 4.44, 6 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-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea is sourced from PubChem (CID 38159215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).