1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea

C22H19BrN4O — CID 50801378

IUPAC1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
SMILESO=C(NCC(c1cccnc1)c1c[nH]c2ccccc12)Nc1cccc(Br)c1
InChIInChI=1S/C22H19BrN4O/c23-16-6-3-7-17(11-16)27-22(28)26-13-19(15-5-4-10-24-12-15)20-14-25-21-9-2-1-8-18(20)21/h1-12,14,19,25H,13H2,(H2,26,27,28)
InChIKeySTYWHXWKLAKZFE-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.28
Rot. Bonds5

About 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea

1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea (PubChem CID 50801378) has the molecular formula C22H19BrN4O and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
PubChem CID50801378
Molecular FormulaC22H19BrN4O
Molecular Weight435.33 g/mol
Exact Mass434.07
IUPAC Name1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
SMILESO=C(NCC(c1cccnc1)c1c[nH]c2ccccc12)Nc1cccc(Br)c1
InChIInChI=1S/C22H19BrN4O/c23-16-6-3-7-17(11-16)27-22(28)26-13-19(15-5-4-10-24-12-15)20-14-25-21-9-2-1-8-18(20)21/h1-12,14,19,25H,13H2,(H2,26,27,28)
InChIKeySTYWHXWKLAKZFE-UHFFFAOYSA-N
XLogP5.28
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.28
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-(4-bromo-2-fluorophenyl)-3-[(2S)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 92875912
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-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801474
1-(2,4-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801426
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea
CID 92876044
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 92892911
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea (CID 50801378) is 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea is O=C(NCC(c1cccnc1)c1c[nH]c2ccccc12)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
The InChIKey is STYWHXWKLAKZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O/c23-16-6-3-7-17(11-16)27-22(28)26-13-19(15-5-4-10-24-12-15)20-14-25-21-9-2-1-8-18(20)21/h1-12,14,19,25H,13H2,(H2,26,27,28).
What are the key properties of 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea?
1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea has a molecular weight of 435.33 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea is sourced from PubChem (CID 50801378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).