5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole

C28H32ClN5O3 — CID 118499189

IUPAC5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole
SMILESCOc1cc(OC)nc(Oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(Cl)cc45)CC3)cc2)n1
InChIInChI=1S/C28H32ClN5O3/c1-35-26-18-27(36-2)32-28(31-26)37-23-9-7-22(8-10-23)34-15-13-33(14-16-34)12-4-3-5-20-19-30-25-11-6-21(29)17-24(20)25/h6-11,17-19,30H,3-5,12-16H2,1-2H3
InChIKeyZOUMCDSIAHOYPS-UHFFFAOYSA-N
MW522.05 g/mol
LogP5.57
Rot. Bonds10

About 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole

5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole (PubChem CID 118499189) has the molecular formula C28H32ClN5O3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole.

Molecular Properties

Compound Name5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole
PubChem CID118499189
Molecular FormulaC28H32ClN5O3
Molecular Weight522.05 g/mol
Exact Mass521.22
IUPAC Name5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole
SMILESCOc1cc(OC)nc(Oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(Cl)cc45)CC3)cc2)n1
InChIInChI=1S/C28H32ClN5O3/c1-35-26-18-27(36-2)32-28(31-26)37-23-9-7-22(8-10-23)34-15-13-33(14-16-34)12-4-3-5-20-19-30-25-11-6-21(29)17-24(20)25/h6-11,17-19,30H,3-5,12-16H2,1-2H3
InChIKeyZOUMCDSIAHOYPS-UHFFFAOYSA-N
XLogP5.57
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole with MolForge

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Related Compounds

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-amine
CID 19936462
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
CID 118499187
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-5-methoxy-1H-indole
CID 69350318
[3-[4-[4-(3,5-dichloro-4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] carbamate
CID 67617990
methyl N-[2-[4-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]phenoxy]pyrimidin-4-yl]carbamate
CID 118505317
5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
1-[4-[4-[3-(5-methoxy-1H-indol-3-yl)propyl]piperazin-1-yl]phenyl]pyridin-2-one
CID 118190841
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[3-[4-[3-(5-bromo-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72735021
2-[4-[4-[3-(5-cyano-1H-indol-3-yl)propyl]piperazin-1-yl]phenoxy]-4-methyl-1,3-thiazole-5-carboxamide
CID 118505309

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole?
The IUPAC name of 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole (CID 118499189) is 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole.
What is the SMILES notation for 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole?
The canonical SMILES for 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole is COc1cc(OC)nc(Oc2ccc(N3CCN(CCCCc4c[nH]c5ccc(Cl)cc45)CC3)cc2)n1.
What is the InChIKey of 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole?
The InChIKey is ZOUMCDSIAHOYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3/c1-35-26-18-27(36-2)32-28(31-26)37-23-9-7-22(8-10-23)34-15-13-33(14-16-34)12-4-3-5-20-19-30-25-11-6-21(29)17-24(20)25/h6-11,17-19,30H,3-5,12-16H2,1-2H3.
What are the key properties of 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole?
5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole has a molecular weight of 522.05 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[4-[4-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl]piperazin-1-yl]butyl]-1H-indole is sourced from PubChem (CID 118499189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).