1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea

C29H39N5O — CID 143760424

IUPAC1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESC=C(c1cc(CC(C)C)c(NC(=O)NCCc2c[nH]c3ccccc23)cc1CC)N1CCNCC1
InChIInChI=1S/C29H39N5O/c1-5-22-18-28(24(16-20(2)3)17-26(22)21(4)34-14-12-30-13-15-34)33-29(35)31-11-10-23-19-32-27-9-7-6-8-25(23)27/h6-9,17-20,30,32H,4-5,10-16H2,1-3H3,(H2,31,33,35)
InChIKeyXUXKDBVTLJHIJN-UHFFFAOYSA-N
MW473.67 g/mol
LogP5.17
Rot. Bonds9

About 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea

1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 143760424) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea
PubChem CID143760424
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea
SMILESC=C(c1cc(CC(C)C)c(NC(=O)NCCc2c[nH]c3ccccc23)cc1CC)N1CCNCC1
InChIInChI=1S/C29H39N5O/c1-5-22-18-28(24(16-20(2)3)17-26(22)21(4)34-14-12-30-13-15-34)33-29(35)31-11-10-23-19-32-27-9-7-6-8-25(23)27/h6-9,17-20,30,32H,4-5,10-16H2,1-3H3,(H2,31,33,35)
InChIKeyXUXKDBVTLJHIJN-UHFFFAOYSA-N
XLogP5.17
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea with MolForge

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Related Compounds

1-[6-ethyl-5-(piperazine-1-carbonyl)-3-[(4-propylphenyl)methyl]-2-pyridinyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 143760483
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
(2S,3S)-2-[2-(1H-indol-3-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 25427179
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
2-(4-acetylpiperazin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 108508463
1-[2-(1H-indol-3-yl)ethyl]-3-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55697472
methyl N-[3-[2-(1H-indol-3-yl)ethylcarbamoylamino]phenyl]carbamate
CID 51118943
2-(4-hydroxypiperidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110884235
1-[2-(1H-indol-3-yl)ethyl]-3-(3,4,5-trihydroxyphenyl)urea
CID 108871937
N-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-pyrrol-1-ylpentanamide
CID 163091654
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The IUPAC name of 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea (CID 143760424) is 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The canonical SMILES for 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea is C=C(c1cc(CC(C)C)c(NC(=O)NCCc2c[nH]c3ccccc23)cc1CC)N1CCNCC1.
What is the InChIKey of 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea?
The InChIKey is XUXKDBVTLJHIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O/c1-5-22-18-28(24(16-20(2)3)17-26(22)21(4)34-14-12-30-13-15-34)33-29(35)31-11-10-23-19-32-27-9-7-6-8-25(23)27/h6-9,17-20,30,32H,4-5,10-16H2,1-3H3,(H2,31,33,35).
What are the key properties of 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea?
1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 473.67 g/mol, XLogP of 5.17, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-(2-methylpropyl)-4-(1-piperazin-1-ylethenyl)phenyl]-3-[2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 143760424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).