[1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate

C27H27ClN2O2 — CID 139668320

IUPAC[1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate
SMILESO=C(OC1CCN(Cc2cccc(Cl)c2)CC1)C1Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C27H27ClN2O2/c28-22-9-6-7-20(17-22)19-29-15-13-24(14-16-29)32-27(31)26-18-21-8-4-5-12-25(21)30(26)23-10-2-1-3-11-23/h1-12,17,24,26H,13-16,18-19H2
InChIKeyTYQGLLUACWBOIV-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.61
Rot. Bonds5

About [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate

[1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate (PubChem CID 139668320) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate
PubChem CID139668320
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name[1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate
SMILESO=C(OC1CCN(Cc2cccc(Cl)c2)CC1)C1Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C27H27ClN2O2/c28-22-9-6-7-20(17-22)19-29-15-13-24(14-16-29)32-27(31)26-18-21-8-4-5-12-25(21)30(26)23-10-2-1-3-11-23/h1-12,17,24,26H,13-16,18-19H2
InChIKeyTYQGLLUACWBOIV-UHFFFAOYSA-N
XLogP5.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate?
The IUPAC name of [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate (CID 139668320) is [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate is O=C(OC1CCN(Cc2cccc(Cl)c2)CC1)C1Cc2ccccc2N1c1ccccc1.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate?
The InChIKey is TYQGLLUACWBOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c28-22-9-6-7-20(17-22)19-29-15-13-24(14-16-29)32-27(31)26-18-21-8-4-5-12-25(21)30(26)23-10-2-1-3-11-23/h1-12,17,24,26H,13-16,18-19H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate?
[1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate has a molecular weight of 446.98 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]piperidin-4-yl] 1-phenyl-2,3-dihydroindole-2-carboxylate is sourced from PubChem (CID 139668320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).