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

C25H29N3O3 — CID 23326408

IUPAC[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c(C)c(C(=O)NC3CCN(CCc4ccccc4)CC3)c2c1
InChIInChI=1S/C25H29N3O3/c1-17-24(22-16-21(31-18(2)29)8-9-23(22)26-17)25(30)27-20-11-14-28(15-12-20)13-10-19-6-4-3-5-7-19/h3-9,16,20,26H,10-15H2,1-2H3,(H,27,30)
InChIKeyUKNBQQCECMXWQT-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.84
Rot. Bonds6

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

[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate (PubChem CID 23326408) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate.

Molecular Properties

Compound Name[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
PubChem CID23326408
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate
SMILESCC(=O)Oc1ccc2[nH]c(C)c(C(=O)NC3CCN(CCc4ccccc4)CC3)c2c1
InChIInChI=1S/C25H29N3O3/c1-17-24(22-16-21(31-18(2)29)8-9-23(22)26-17)25(30)27-20-11-14-28(15-12-20)13-10-19-6-4-3-5-7-19/h3-9,16,20,26H,10-15H2,1-2H3,(H,27,30)
InChIKeyUKNBQQCECMXWQT-UHFFFAOYSA-N
XLogP3.84
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate?
The IUPAC name of [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate (CID 23326408) is [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate.
What is the SMILES notation for [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate?
The canonical SMILES for [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate is CC(=O)Oc1ccc2[nH]c(C)c(C(=O)NC3CCN(CCc4ccccc4)CC3)c2c1.
What is the InChIKey of [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate?
The InChIKey is UKNBQQCECMXWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-24(22-16-21(31-18(2)29)8-9-23(22)26-17)25(30)27-20-11-14-28(15-12-20)13-10-19-6-4-3-5-7-19/h3-9,16,20,26H,10-15H2,1-2H3,(H,27,30).
What are the key properties of [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate?
[2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate has a molecular weight of 419.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[1-(2-phenylethyl)piperidin-4-yl]carbamoyl]-1H-indol-5-yl] acetate is sourced from PubChem (CID 23326408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).