[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone

C25H27ClFN3O2 — CID 69154302

IUPAC[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1[nH]c2ccccc2c1CN1CCC(c2c(F)cccc2Cl)CC1)N1CCOCC1
InChIInChI=1S/C25H27ClFN3O2/c26-20-5-3-6-21(27)23(20)17-8-10-29(11-9-17)16-19-18-4-1-2-7-22(18)28-24(19)25(31)30-12-14-32-15-13-30/h1-7,17,28H,8-16H2
InChIKeyUXHLLAPQQKEZNC-UHFFFAOYSA-N
MW455.96 g/mol
LogP4.81
Rot. Bonds4

About [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone

[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone (PubChem CID 69154302) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone
PubChem CID69154302
Molecular FormulaC25H27ClFN3O2
Molecular Weight455.96 g/mol
Exact Mass455.18
IUPAC Name[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1[nH]c2ccccc2c1CN1CCC(c2c(F)cccc2Cl)CC1)N1CCOCC1
InChIInChI=1S/C25H27ClFN3O2/c26-20-5-3-6-21(27)23(20)17-8-10-29(11-9-17)16-19-18-4-1-2-7-22(18)28-24(19)25(31)30-12-14-32-15-13-30/h1-7,17,28H,8-16H2
InChIKeyUXHLLAPQQKEZNC-UHFFFAOYSA-N
XLogP4.81
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone (CID 69154302) is [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone is O=C(c1[nH]c2ccccc2c1CN1CCC(c2c(F)cccc2Cl)CC1)N1CCOCC1.
What is the InChIKey of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone?
The InChIKey is UXHLLAPQQKEZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c26-20-5-3-6-21(27)23(20)17-8-10-29(11-9-17)16-19-18-4-1-2-7-22(18)28-24(19)25(31)30-12-14-32-15-13-30/h1-7,17,28H,8-16H2.
What are the key properties of [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone?
[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 455.96 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69154302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).