1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea

C20H21N3O4 — CID 53090017

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
SMILESCCC(=O)N1CCc2cc(CNC(=O)Nc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C20H21N3O4/c1-2-19(24)23-8-7-14-9-13(3-5-16(14)23)11-21-20(25)22-15-4-6-17-18(10-15)27-12-26-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25)
InChIKeyFEQXFADGJAEDGP-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.04
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea (PubChem CID 53090017) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
PubChem CID53090017
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
SMILESCCC(=O)N1CCc2cc(CNC(=O)Nc3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C20H21N3O4/c1-2-19(24)23-8-7-14-9-13(3-5-16(14)23)11-21-20(25)22-15-4-6-17-18(10-15)27-12-26-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25)
InChIKeyFEQXFADGJAEDGP-UHFFFAOYSA-N
XLogP3.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea with MolForge

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Related Compounds

1-(3-methoxyphenyl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 53089967
1-[(2R)-butan-2-yl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea
CID 95074914
1-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]-3-propan-2-ylurea
CID 53090025
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
ethyl 2-[(1-propanoyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]acetate
CID 53090008
ethyl 3-[(1-propanoyl-2,3-dihydroindol-5-yl)methylcarbamoylamino]propanoate
CID 53090031
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-4-methylphenyl)urea
CID 51168538
3-methyl-N-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]butanamide
CID 53093588
N-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]furan-2-carboxamide
CID 53093574
1-(1,3-benzodioxol-5-yl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94504177
1-(1,3-benzodioxol-5-yl)-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]urea
CID 86870507
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(methoxymethyl)phenyl]urea
CID 119049625

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea (CID 53090017) is 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea is CCC(=O)N1CCc2cc(CNC(=O)Nc3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea?
The InChIKey is FEQXFADGJAEDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-19(24)23-8-7-14-9-13(3-5-16(14)23)11-21-20(25)22-15-4-6-17-18(10-15)27-12-26-17/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea has a molecular weight of 367.41 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]urea is sourced from PubChem (CID 53090017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).