1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea

C22H18BrFN4O — CID 92875912

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
SMILESO=C(NC[C@@H](c1cccnc1)c1c[nH]c2ccccc12)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H18BrFN4O/c23-15-7-8-21(19(24)10-15)28-22(29)27-12-17(14-4-3-9-25-11-14)18-13-26-20-6-2-1-5-16(18)20/h1-11,13,17,26H,12H2,(H2,27,28,29)/t17-/m0/s1
InChIKeyHPOSHXLLJKXCLD-KRWDZBQOSA-N
MW453.32 g/mol
LogP5.42
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea

1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea (PubChem CID 92875912) has the molecular formula C22H18BrFN4O and a molecular weight of 453.32 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
PubChem CID92875912
Molecular FormulaC22H18BrFN4O
Molecular Weight453.32 g/mol
Exact Mass452.06
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
SMILESO=C(NC[C@@H](c1cccnc1)c1c[nH]c2ccccc12)Nc1ccc(Br)cc1F
InChIInChI=1S/C22H18BrFN4O/c23-15-7-8-21(19(24)10-15)28-22(29)27-12-17(14-4-3-9-25-11-14)18-13-26-20-6-2-1-5-16(18)20/h1-11,13,17,26H,12H2,(H2,27,28,29)/t17-/m0/s1
InChIKeyHPOSHXLLJKXCLD-KRWDZBQOSA-N
XLogP5.42
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.32
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 46354769
1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801378
1-(2,4-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801426
1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801474
1-[(2R)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92875917
ethyl 4-[[(2R)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]carbamoylamino]benzoate
CID 92892858
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
1-(3-fluorophenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 92892940
1-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]urea
CID 24588097
1-(2,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92875953
1-(2,5-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 46354820
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-phenylethyl]benzamide
CID 46553423

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea (CID 92875912) is 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea is O=C(NC[C@@H](c1cccnc1)c1c[nH]c2ccccc12)Nc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
The InChIKey is HPOSHXLLJKXCLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18BrFN4O/c23-15-7-8-21(19(24)10-15)28-22(29)27-12-17(14-4-3-9-25-11-14)18-13-26-20-6-2-1-5-16(18)20/h1-11,13,17,26H,12H2,(H2,27,28,29)/t17-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea has a molecular weight of 453.32 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea is sourced from PubChem (CID 92875912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).