1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea

C25H23N3O3 — CID 42725646

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CCc1c[nH]c2ccccc12)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O3/c29-25(27-20-6-2-1-3-7-20)28(16-18-10-11-23-24(14-18)31-17-30-23)13-12-19-15-26-22-9-5-4-8-21(19)22/h1-11,14-15,26H,12-13,16-17H2,(H,27,29)
InChIKeyKWBQOOKVDTWBRG-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.17
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea (PubChem CID 42725646) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
PubChem CID42725646
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N(CCc1c[nH]c2ccccc12)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O3/c29-25(27-20-6-2-1-3-7-20)28(16-18-10-11-23-24(14-18)31-17-30-23)13-12-19-15-26-22-9-5-4-8-21(19)22/h1-11,14-15,26H,12-13,16-17H2,(H,27,29)
InChIKeyKWBQOOKVDTWBRG-UHFFFAOYSA-N
XLogP5.17
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 139216201
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725647
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725456
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-3-phenylurea
CID 42724352
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151
1-[(4-tert-butylphenyl)methyl]-3-(4-ethylphenyl)-1-[2-(1H-indol-3-yl)ethyl]urea
CID 4264317
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
1-[2-(1H-indol-3-yl)ethyl]-1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 42695868
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 3309491

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea (CID 42725646) is 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea is O=C(Nc1ccccc1)N(CCc1c[nH]c2ccccc12)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea?
The InChIKey is KWBQOOKVDTWBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-25(27-20-6-2-1-3-7-20)28(16-18-10-11-23-24(14-18)31-17-30-23)13-12-19-15-26-22-9-5-4-8-21(19)22/h1-11,14-15,26H,12-13,16-17H2,(H,27,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea?
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea has a molecular weight of 413.48 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea is sourced from PubChem (CID 42725646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).