1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea

C22H24Cl2N4O — CID 12608476

IUPAC1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H24Cl2N4O/c23-19-6-5-17(13-20(19)24)27-22(29)26-16-8-11-28(12-9-16)10-7-15-14-25-21-4-2-1-3-18(15)21/h1-6,13-14,16,25H,7-12H2,(H2,26,27,29)
InChIKeyDYXYTQZYROYOMJ-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.30
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea

1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea (PubChem CID 12608476) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea
PubChem CID12608476
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(CCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C22H24Cl2N4O/c23-19-6-5-17(13-20(19)24)27-22(29)26-16-8-11-28(12-9-16)10-7-15-14-25-21-4-2-1-3-18(15)21/h1-6,13-14,16,25H,7-12H2,(H2,26,27,29)
InChIKeyDYXYTQZYROYOMJ-UHFFFAOYSA-N
XLogP5.30
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Sertindole
CID 60149
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
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3-(1-benzylpiperidin-4-yl)-5-chloro-1H-indole
CID 44413409
6-chloro-5-methyl-N-quinolin-4-yl-2,3-dihydroindole-1-carboxamide
CID 6603999
1-[3-({2-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-ethyl}-methyl-amino)-propyl]-imidazolidin-2-one
CID 10788685
1-(3-{4-[5-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-propyl)-imidazolidin-2-one
CID 15006460
3-((4-(3,4-dichlorobenzyl)piperazin-1-yl)methyl)-1H-indole
CID 54597747
N-(3,4-dichlorobenzyl)-N'-1H-indol-4-ylurea
CID 10042481
N-(4-chlorophenyl)-4-[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 44342518
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-N'-methyl-N-(pyridin-3-ylmethyl)thiourea
CID 2157995
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-indole
CID 511482
1-(3,4-dichlorophenyl)-3-[(Z)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(1H-indol-3-yl)ethyl]amino}methylidene]urea
CID 2030568

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea (CID 12608476) is 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea is O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCN(CCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
The InChIKey is DYXYTQZYROYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c23-19-6-5-17(13-20(19)24)27-22(29)26-16-8-11-28(12-9-16)10-7-15-14-25-21-4-2-1-3-18(15)21/h1-6,13-14,16,25H,7-12H2,(H2,26,27,29).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea?
1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea has a molecular weight of 431.37 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 12608476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).