1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea

C21H25BrN2O4 — CID 86886139

IUPAC1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
SMILESCOc1cc(C(C)NC(=O)NC2CCc3c(Br)cccc32)cc(OC)c1OC
InChIInChI=1S/C21H25BrN2O4/c1-12(13-10-18(26-2)20(28-4)19(11-13)27-3)23-21(25)24-17-9-8-14-15(17)6-5-7-16(14)22/h5-7,10-12,17H,8-9H2,1-4H3,(H2,23,24,25)
InChIKeyBSPDJHOCPKLSRR-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.52
Rot. Bonds6

About 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea

1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea (PubChem CID 86886139) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
PubChem CID86886139
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC Name1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea
SMILESCOc1cc(C(C)NC(=O)NC2CCc3c(Br)cccc32)cc(OC)c1OC
InChIInChI=1S/C21H25BrN2O4/c1-12(13-10-18(26-2)20(28-4)19(11-13)27-3)23-21(25)24-17-9-8-14-15(17)6-5-7-16(14)22/h5-7,10-12,17H,8-9H2,1-4H3,(H2,23,24,25)
InChIKeyBSPDJHOCPKLSRR-UHFFFAOYSA-N
XLogP4.52
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea?
The IUPAC name of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea (CID 86886139) is 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea?
The canonical SMILES for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea is COc1cc(C(C)NC(=O)NC2CCc3c(Br)cccc32)cc(OC)c1OC.
What is the InChIKey of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea?
The InChIKey is BSPDJHOCPKLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-12(13-10-18(26-2)20(28-4)19(11-13)27-3)23-21(25)24-17-9-8-14-15(17)6-5-7-16(14)22/h5-7,10-12,17H,8-9H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea?
1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea has a molecular weight of 449.35 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dihydro-1H-inden-1-yl)-3-[1-(3,4,5-trimethoxyphenyl)ethyl]urea is sourced from PubChem (CID 86886139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).