1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea

C17H15BrFN3O — CID 86870795

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea
SMILESO=C(NCc1cc2ccccc2[nH]1)NCc1cc(F)ccc1Br
InChIInChI=1S/C17H15BrFN3O/c18-15-6-5-13(19)7-12(15)9-20-17(23)21-10-14-8-11-3-1-2-4-16(11)22-14/h1-8,22H,9-10H2,(H2,20,21,23)
InChIKeyZTKDTPPFXZUJEB-UHFFFAOYSA-N
MW376.23 g/mol
LogP4.07
Rot. Bonds4

About 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea

1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea (PubChem CID 86870795) has the molecular formula C17H15BrFN3O and a molecular weight of 376.23 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea
PubChem CID86870795
Molecular FormulaC17H15BrFN3O
Molecular Weight376.23 g/mol
Exact Mass375.04
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea
SMILESO=C(NCc1cc2ccccc2[nH]1)NCc1cc(F)ccc1Br
InChIInChI=1S/C17H15BrFN3O/c18-15-6-5-13(19)7-12(15)9-20-17(23)21-10-14-8-11-3-1-2-4-16(11)22-14/h1-8,22H,9-10H2,(H2,20,21,23)
InChIKeyZTKDTPPFXZUJEB-UHFFFAOYSA-N
XLogP4.07
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Related Compounds

1H-indol-2-ylmethylcarbamic acid
CID 68691362
1-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-(1H-indol-2-ylmethyl)urea
CID 111454971
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
1-(1H-indol-2-ylmethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 86904763
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
N-[(2-chloro-4-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 46921177
N-[(2-bromo-5-fluorophenyl)methyl]quinoline-2-carboxamide
CID 60535331
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1H-indol-2-ylmethyl)urea
CID 111505462
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-(1H-indol-2-ylmethyl)urea
CID 51128772
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
CID 99830556
1-(1H-indol-2-ylmethyl)-3-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]urea
CID 146077167

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea (CID 86870795) is 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea is O=C(NCc1cc2ccccc2[nH]1)NCc1cc(F)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea?
The InChIKey is ZTKDTPPFXZUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O/c18-15-6-5-13(19)7-12(15)9-20-17(23)21-10-14-8-11-3-1-2-4-16(11)22-14/h1-8,22H,9-10H2,(H2,20,21,23).
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea?
1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea has a molecular weight of 376.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-3-(1H-indol-2-ylmethyl)urea is sourced from PubChem (CID 86870795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).