1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea

C24H27F2N5O2 — CID 42707352

IUPAC1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
SMILESCCN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H27F2N5O2/c1-2-30-9-11-31(12-10-30)23(32)22(13-16-15-27-20-6-4-3-5-18(16)20)29-24(33)28-21-8-7-17(25)14-19(21)26/h3-8,14-15,22,27H,2,9-13H2,1H3,(H2,28,29,33)
InChIKeyTXOZWWOKHRWDMW-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.34
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea

1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea (PubChem CID 42707352) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
PubChem CID42707352
Molecular FormulaC24H27F2N5O2
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
SMILESCCN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(F)cc2F)CC1
InChIInChI=1S/C24H27F2N5O2/c1-2-30-9-11-31(12-10-30)23(32)22(13-16-15-27-20-6-4-3-5-18(16)20)29-24(33)28-21-8-7-17(25)14-19(21)26/h3-8,14-15,22,27H,2,9-13H2,1H3,(H2,28,29,33)
InChIKeyTXOZWWOKHRWDMW-UHFFFAOYSA-N
XLogP3.34
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-naphthalen-1-ylurea
CID 42707349
1-(4-bromophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707350
1-(4-ethoxyphenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea
CID 42707354
N-[3-(1H-indol-3-yl)-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647922
N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 112843422
N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanediamide
CID 69283624
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650708
1-(2,4-difluorophenyl)-3-[2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]urea
CID 20756647
N-[1-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 55586725
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea (CID 42707352) is 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea is CCN1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Nc2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
The InChIKey is TXOZWWOKHRWDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-2-30-9-11-31(12-10-30)23(32)22(13-16-15-27-20-6-4-3-5-18(16)20)29-24(33)28-21-8-7-17(25)14-19(21)26/h3-8,14-15,22,27H,2,9-13H2,1H3,(H2,28,29,33).
What are the key properties of 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea?
1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea has a molecular weight of 455.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]urea is sourced from PubChem (CID 42707352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).