[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C31H32ClN3O — CID 50807824

IUPAC[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C31H32ClN3O/c32-28-11-9-23(10-12-28)20-35-29(19-26-6-3-4-8-30(26)35)22-33-16-13-25(14-17-33)31(36)34-18-15-24-5-1-2-7-27(24)21-34/h1-12,19,25H,13-18,20-22H2
InChIKeyVCLYOBPNBPKDAU-UHFFFAOYSA-N
MW498.07 g/mol
LogP6.14
Rot. Bonds5

About [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 50807824) has the molecular formula C31H32ClN3O and a molecular weight of 498.07 g/mol. Its IUPAC name is [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID50807824
Molecular FormulaC31H32ClN3O
Molecular Weight498.07 g/mol
Exact Mass497.22
IUPAC Name[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C31H32ClN3O/c32-28-11-9-23(10-12-28)20-35-29(19-26-6-3-4-8-30(26)35)22-33-16-13-25(14-17-33)31(36)34-18-15-24-5-1-2-7-27(24)21-34/h1-12,19,25H,13-18,20-22H2
InChIKeyVCLYOBPNBPKDAU-UHFFFAOYSA-N
XLogP6.14
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 94062326
[1-[[1-[(3-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 50807615
2-(4-chlorophenyl)-1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 33335069
N-[(4-chlorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585885
1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 50807756
[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 164610929
3,4-dihydro-1H-isoquinolin-2-yl-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 2903769
[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone;[1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-(4-propylpiperazin-1-yl)methanone
CID 161229107
1-[[1-[(4-fluorophenyl)methyl]indol-2-yl]methyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperidine-4-carboxamide
CID 94083917
N-benzyl-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585883
1-[[1-[(2-chlorophenyl)methyl]indol-2-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 50807763
N-[(2-fluorophenyl)methyl]-1-[[1-[(4-methylphenyl)methyl]indol-2-yl]methyl]piperidine-4-carboxamide
CID 22585914

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 50807824) is [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CCN(Cc2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1.
What is the InChIKey of [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VCLYOBPNBPKDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O/c32-28-11-9-23(10-12-28)20-35-29(19-26-6-3-4-8-30(26)35)22-33-16-13-25(14-17-33)31(36)34-18-15-24-5-1-2-7-27(24)21-34/h1-12,19,25H,13-18,20-22H2.
What are the key properties of [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 498.07 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(4-chlorophenyl)methyl]indol-2-yl]methyl]piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 50807824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).