2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole

C33H42FN5O2 — CID 150415971

IUPAC2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole
SMILESCOCCOCCN1CCN(C2CCC(n3ccc(-c4ccc5[nH]c(Cc6ccccc6F)cc5c4)n3)CC2)CC1
InChIInChI=1S/C33H42FN5O2/c1-40-20-21-41-19-18-37-14-16-38(17-15-37)29-7-9-30(10-8-29)39-13-12-33(36-39)26-6-11-32-27(22-26)24-28(35-32)23-25-4-2-3-5-31(25)34/h2-6,11-13,22,24,29-30,35H,7-10,14-21,23H2,1H3
InChIKeyHGUBIGHNJCUFEM-UHFFFAOYSA-N
MW559.73 g/mol
LogP5.53
Rot. Bonds11

About 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole

2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole (PubChem CID 150415971) has the molecular formula C33H42FN5O2 and a molecular weight of 559.73 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole
PubChem CID150415971
Molecular FormulaC33H42FN5O2
Molecular Weight559.73 g/mol
Exact Mass559.33
IUPAC Name2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole
SMILESCOCCOCCN1CCN(C2CCC(n3ccc(-c4ccc5[nH]c(Cc6ccccc6F)cc5c4)n3)CC2)CC1
InChIInChI=1S/C33H42FN5O2/c1-40-20-21-41-19-18-37-14-16-38(17-15-37)29-7-9-30(10-8-29)39-13-12-33(36-39)26-6-11-32-27(22-26)24-28(35-32)23-25-4-2-3-5-31(25)34/h2-6,11-13,22,24,29-30,35H,7-10,14-21,23H2,1H3
InChIKeyHGUBIGHNJCUFEM-UHFFFAOYSA-N
XLogP5.53
TPSA58.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole (CID 150415971) is 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole is COCCOCCN1CCN(C2CCC(n3ccc(-c4ccc5[nH]c(Cc6ccccc6F)cc5c4)n3)CC2)CC1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole?
The InChIKey is HGUBIGHNJCUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O2/c1-40-20-21-41-19-18-37-14-16-38(17-15-37)29-7-9-30(10-8-29)39-13-12-33(36-39)26-6-11-32-27(22-26)24-28(35-32)23-25-4-2-3-5-31(25)34/h2-6,11-13,22,24,29-30,35H,7-10,14-21,23H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole?
2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole has a molecular weight of 559.73 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-5-[1-[4-[4-[2-(2-methoxyethoxy)ethyl]piperazin-1-yl]cyclohexyl]pyrazol-3-yl]-1H-indole is sourced from PubChem (CID 150415971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).