1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea

C17H14N4O4 — CID 17270202

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
SMILESO=C(NNC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O4/c22-16(12-8-18-13-4-2-1-3-11(12)13)20-21-17(23)19-10-5-6-14-15(7-10)25-9-24-14/h1-8,18H,9H2,(H,20,22)(H2,19,21,23)
InChIKeyVQDPKRMUZGHXMV-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.36
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea

1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea (PubChem CID 17270202) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
PubChem CID17270202
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
SMILESO=C(NNC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O4/c22-16(12-8-18-13-4-2-1-3-11(12)13)20-21-17(23)19-10-5-6-14-15(7-10)25-9-24-14/h1-8,18H,9H2,(H,20,22)(H2,19,21,23)
InChIKeyVQDPKRMUZGHXMV-UHFFFAOYSA-N
XLogP2.36
TPSA104.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)urea
CID 7616079
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-(1H-indole-3-carbonyl)piperazine-1-carboxamide
CID 73258652
N-(1,3-benzodioxol-5-yl)-1-[(1S)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 40855341
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
CID 110655309
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665017
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylbenzoate
CID 16507363
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N-(1,3-benzodioxol-5-yl)naphthalene-1-carboxamide
CID 1154201
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea (CID 17270202) is 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea is O=C(NNC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea?
The InChIKey is VQDPKRMUZGHXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c22-16(12-8-18-13-4-2-1-3-11(12)13)20-21-17(23)19-10-5-6-14-15(7-10)25-9-24-14/h1-8,18H,9H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea?
1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea has a molecular weight of 338.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea is sourced from PubChem (CID 17270202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).