3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

C28H37N3O2 — CID 92667596

IUPAC3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)c(CNCCCN2C[C@H](C)C[C@H](C)C2)c2ccccc21
InChIInChI=1S/C28H37N3O2/c1-20-15-21(2)18-30(17-20)14-8-13-29-16-25-24-11-6-7-12-26(24)31(27(25)28(32)33)19-23-10-5-4-9-22(23)3/h4-7,9-12,20-21,29H,8,13-19H2,1-3H3,(H,32,33)/t20-,21+
InChIKeyLWDUZZAKICUPMH-OYRHEFFESA-N
MW447.62 g/mol
LogP5.15
Rot. Bonds9

About 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid

3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (PubChem CID 92667596) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
PubChem CID92667596
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
SMILESCc1ccccc1Cn1c(C(=O)O)c(CNCCCN2C[C@H](C)C[C@H](C)C2)c2ccccc21
InChIInChI=1S/C28H37N3O2/c1-20-15-21(2)18-30(17-20)14-8-13-29-16-25-24-11-6-7-12-26(24)31(27(25)28(32)33)19-23-10-5-4-9-22(23)3/h4-7,9-12,20-21,29H,8,13-19H2,1-3H3,(H,32,33)/t20-,21+
InChIKeyLWDUZZAKICUPMH-OYRHEFFESA-N
XLogP5.15
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid (CID 92667596) is 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is Cc1ccccc1Cn1c(C(=O)O)c(CNCCCN2C[C@H](C)C[C@H](C)C2)c2ccccc21.
What is the InChIKey of 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
The InChIKey is LWDUZZAKICUPMH-OYRHEFFESA-N. The full InChI is InChI=1S/C28H37N3O2/c1-20-15-21(2)18-30(17-20)14-8-13-29-16-25-24-11-6-7-12-26(24)31(27(25)28(32)33)19-23-10-5-4-9-22(23)3/h4-7,9-12,20-21,29H,8,13-19H2,1-3H3,(H,32,33)/t20-,21+.
What are the key properties of 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid?
3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid has a molecular weight of 447.62 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 92667596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).