1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione

C20H21NO2 — CID 71721784

IUPAC1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione
SMILESCC(C)c1ccc2c(c1)C(=O)C(=O)N2CCCc1ccccc1
InChIInChI=1S/C20H21NO2/c1-14(2)16-10-11-18-17(13-16)19(22)20(23)21(18)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3
InChIKeyFABKSYDKKVVLBH-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.97
Rot. Bonds5

About 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione

1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione (PubChem CID 71721784) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione.

Molecular Properties

Compound Name1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione
PubChem CID71721784
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione
SMILESCC(C)c1ccc2c(c1)C(=O)C(=O)N2CCCc1ccccc1
InChIInChI=1S/C20H21NO2/c1-14(2)16-10-11-18-17(13-16)19(22)20(23)21(18)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3
InChIKeyFABKSYDKKVVLBH-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione?
The IUPAC name of 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione (CID 71721784) is 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione.
What is the SMILES notation for 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione?
The canonical SMILES for 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione is CC(C)c1ccc2c(c1)C(=O)C(=O)N2CCCc1ccccc1.
What is the InChIKey of 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione?
The InChIKey is FABKSYDKKVVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-14(2)16-10-11-18-17(13-16)19(22)20(23)21(18)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14H,6,9,12H2,1-2H3.
What are the key properties of 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione?
1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione has a molecular weight of 307.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-5-propan-2-ylindole-2,3-dione is sourced from PubChem (CID 71721784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).