(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone

C32H36ClN3O2 — CID 69459138

IUPAC(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone
SMILESC[C@H](Cc1c[nH]c2c(C(=O)N3CCC(Cc4ccccc4)CC3)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C32H36ClN3O2/c1-22(34-21-30(37)25-9-5-10-27(33)19-25)17-26-20-35-31-28(26)11-6-12-29(31)32(38)36-15-13-24(14-16-36)18-23-7-3-2-4-8-23/h2-12,19-20,22,24,30,34-35,37H,13-18,21H2,1H3/t22-,30+/m1/s1
InChIKeyHKBZDXGLKHHBDR-RCRUUEGKSA-N
MW530.11 g/mol
LogP6.17
Rot. Bonds9

About (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone

(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone (PubChem CID 69459138) has the molecular formula C32H36ClN3O2 and a molecular weight of 530.11 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone
PubChem CID69459138
Molecular FormulaC32H36ClN3O2
Molecular Weight530.11 g/mol
Exact Mass529.25
IUPAC Name(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone
SMILESC[C@H](Cc1c[nH]c2c(C(=O)N3CCC(Cc4ccccc4)CC3)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C32H36ClN3O2/c1-22(34-21-30(37)25-9-5-10-27(33)19-25)17-26-20-35-31-28(26)11-6-12-29(31)32(38)36-15-13-24(14-16-36)18-23-7-3-2-4-8-23/h2-12,19-20,22,24,30,34-35,37H,13-18,21H2,1H3/t22-,30+/m1/s1
InChIKeyHKBZDXGLKHHBDR-RCRUUEGKSA-N
XLogP6.17
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carboxylic acid
CID 69457737
[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 69459881
1-(3-chlorophenyl)-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethanol
CID 11324939
(2,2,2-trifluoroacetyl) (2S)-2-[[3-[(2R)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]-4-methylpentanoate
CID 87841933
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
methyl 2-[[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-6-yl]oxy]acetate
CID 11362991
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 69052306
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]benzamide
CID 18628146
ethyl 3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-7-carbonyl]amino]propanoate
CID 69459303
4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 54394047
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 23434356
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone?
The IUPAC name of (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone (CID 69459138) is (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone.
What is the SMILES notation for (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone?
The canonical SMILES for (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone is C[C@H](Cc1c[nH]c2c(C(=O)N3CCC(Cc4ccccc4)CC3)cccc12)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone?
The InChIKey is HKBZDXGLKHHBDR-RCRUUEGKSA-N. The full InChI is InChI=1S/C32H36ClN3O2/c1-22(34-21-30(37)25-9-5-10-27(33)19-25)17-26-20-35-31-28(26)11-6-12-29(31)32(38)36-15-13-24(14-16-36)18-23-7-3-2-4-8-23/h2-12,19-20,22,24,30,34-35,37H,13-18,21H2,1H3/t22-,30+/m1/s1.
What are the key properties of (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone?
(4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone has a molecular weight of 530.11 g/mol, XLogP of 6.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperidin-1-yl)-[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]-1H-indol-7-yl]methanone is sourced from PubChem (CID 69459138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).