[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate

C32H35N3O3 — CID 70491439

IUPAC[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c(C)c(C(=O)N(Cc3ccccc3)C3CCN(CCc4ccccc4)CC3)c2c1
InChIInChI=1S/C32H35N3O3/c1-23-31(29-21-28(38-24(2)36)13-14-30(29)33-23)32(37)35(22-26-11-7-4-8-12-26)27-16-19-34(20-17-27)18-15-25-9-5-3-6-10-25/h3-14,21,27,33H,15-20,22H2,1-2H3
InChIKeyQLOWRAXBJWQBAS-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.75
Rot. Bonds8

About [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate

[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate (PubChem CID 70491439) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate
PubChem CID70491439
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c(C)c(C(=O)N(Cc3ccccc3)C3CCN(CCc4ccccc4)CC3)c2c1
InChIInChI=1S/C32H35N3O3/c1-23-31(29-21-28(38-24(2)36)13-14-30(29)33-23)32(37)35(22-26-11-7-4-8-12-26)27-16-19-34(20-17-27)18-15-25-9-5-3-6-10-25/h3-14,21,27,33H,15-20,22H2,1-2H3
InChIKeyQLOWRAXBJWQBAS-UHFFFAOYSA-N
XLogP5.75
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
CID 23326408
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10274503
N-[(4-methoxyphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851926
5-(2-hydroxypropan-2-yl)-2-methyl-N-[1-(2-phenylethyl)piperidin-4-yl]-1H-indole-3-carboxamide;hydrochloride
CID 70490777
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
5-hydroxy-2-methyl-N-[2-[1-(2-phenylethyl)piperidin-4-yl]phenyl]-1H-indole-3-carboxamide;hydrochloride
CID 70493345
2-methyl-5-[2-(3-methylpyrrolidin-1-yl)ethoxy]-1H-indole-3-carboxylic acid
CID 22311946
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 129186980
[(1S)-1-phenylethyl] 5-acetyloxy-2-methyl-1H-indole-3-carboxylate
CID 59999368
1-[1-(2-phenylethyl)piperidin-4-yl]propan-2-one
CID 91066531
N-[(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851901
5-[2-(2,5-dimethylpyrrolidin-1-yl)ethoxy]-2-methyl-1H-indole-3-carboxylic acid
CID 22311785

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate?
The IUPAC name of [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate (CID 70491439) is [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate.
What is the SMILES notation for [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate?
The canonical SMILES for [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]c(C)c(C(=O)N(Cc3ccccc3)C3CCN(CCc4ccccc4)CC3)c2c1.
What is the InChIKey of [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate?
The InChIKey is QLOWRAXBJWQBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-23-31(29-21-28(38-24(2)36)13-14-30(29)33-23)32(37)35(22-26-11-7-4-8-12-26)27-16-19-34(20-17-27)18-15-25-9-5-3-6-10-25/h3-14,21,27,33H,15-20,22H2,1-2H3.
What are the key properties of [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate?
[3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate has a molecular weight of 509.65 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl-[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-2-methyl-1H-indol-5-yl] acetate is sourced from PubChem (CID 70491439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).