1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one

C27H34ClN3O3 — CID 174404881

IUPAC1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
SMILESCCC(=O)C(OC)c1ccc(OCCCCN2CCC(c3[nH]nc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C27H34ClN3O3/c1-3-25(32)27(33-2)20-6-9-22(10-7-20)34-17-5-4-14-31-15-12-19(13-16-31)26-23-11-8-21(28)18-24(23)29-30-26/h6-11,18-19,27H,3-5,12-17H2,1-2H3,(H,29,30)
InChIKeySNMYSKCWGOZMSZ-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.92
Rot. Bonds11

About 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one

1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one (PubChem CID 174404881) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
PubChem CID174404881
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC Name1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
SMILESCCC(=O)C(OC)c1ccc(OCCCCN2CCC(c3[nH]nc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C27H34ClN3O3/c1-3-25(32)27(33-2)20-6-9-22(10-7-20)34-17-5-4-14-31-15-12-19(13-16-31)26-23-11-8-21(28)18-24(23)29-30-26/h6-11,18-19,27H,3-5,12-17H2,1-2H3,(H,29,30)
InChIKeySNMYSKCWGOZMSZ-UHFFFAOYSA-N
XLogP5.92
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-[4-(1H-indazol-3-yl)piperazin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one
CID 174391821
1-[4-[3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propoxymethoxy]phenyl]ethanone
CID 54432299
(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(2H-indazol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
CID 45481124
1-[3-(4-chlorophenoxy)propyl]-4-ethylpiperidine
CID 159435771
N-[(4-chlorophenoxy)-[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]methyl]acetamide
CID 153436133
N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280024
1-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]ethanone
CID 14407097
6-[4-[4-(4-chlorophenoxy)butyl]piperazin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 19012121
1-[4-(6-bromo-2H-indazol-3-yl)piperidin-1-yl]ethanone
CID 23048212
6-[3-[4-(4-chlorophenyl)piperidin-1-yl]propoxy]-4-methyl-1H-quinolin-2-one
CID 13064804
N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
1-(4-chlorophenyl)-1-methoxypentan-2-one
CID 83225390

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
The IUPAC name of 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one (CID 174404881) is 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one.
What is the SMILES notation for 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
The canonical SMILES for 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one is CCC(=O)C(OC)c1ccc(OCCCCN2CCC(c3[nH]nc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
The InChIKey is SNMYSKCWGOZMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c1-3-25(32)27(33-2)20-6-9-22(10-7-20)34-17-5-4-14-31-15-12-19(13-16-31)26-23-11-8-21(28)18-24(23)29-30-26/h6-11,18-19,27H,3-5,12-17H2,1-2H3,(H,29,30).
What are the key properties of 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one?
1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one has a molecular weight of 484.04 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(6-chloro-2H-indazol-3-yl)piperidin-1-yl]butoxy]phenyl]-1-methoxybutan-2-one is sourced from PubChem (CID 174404881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).