2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid

C25H32N2O2 — CID 151008029

IUPAC2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CN)c2c1
InChIInChI=1S/C25H32N2O2/c1-6-9-25(5,24(28)29)19-7-8-21-20(13-19)22(17(4)14-26)23(27-21)18-11-15(2)10-16(3)12-18/h7-8,10-13,17,27H,6,9,14,26H2,1-5H3,(H,28,29)
InChIKeyLVMSTBZRZLDWDY-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.66
Rot. Bonds7

About 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid

2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid (PubChem CID 151008029) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid
PubChem CID151008029
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid
SMILESCCCC(C)(C(=O)O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CN)c2c1
InChIInChI=1S/C25H32N2O2/c1-6-9-25(5,24(28)29)19-7-8-21-20(13-19)22(17(4)14-26)23(27-21)18-11-15(2)10-16(3)12-18/h7-8,10-13,17,27H,6,9,14,26H2,1-5H3,(H,28,29)
InChIKeyLVMSTBZRZLDWDY-UHFFFAOYSA-N
XLogP5.66
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid?
The IUPAC name of 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid (CID 151008029) is 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid?
The canonical SMILES for 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid is CCCC(C)(C(=O)O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(C(C)CN)c2c1.
What is the InChIKey of 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid?
The InChIKey is LVMSTBZRZLDWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-6-9-25(5,24(28)29)19-7-8-21-20(13-19)22(17(4)14-26)23(27-21)18-11-15(2)10-16(3)12-18/h7-8,10-13,17,27H,6,9,14,26H2,1-5H3,(H,28,29).
What are the key properties of 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid?
2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid has a molecular weight of 392.54 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminopropan-2-yl)-2-(3,5-dimethylphenyl)-1H-indol-5-yl]-2-methylpentanoic acid is sourced from PubChem (CID 151008029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).