4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole

C17H16ClN — CID 122230372

IUPAC4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole
SMILESC=C[C@@H](c1ccccc1)N1CCc2c(Cl)cccc21
InChIInChI=1S/C17H16ClN/c1-2-16(13-7-4-3-5-8-13)19-12-11-14-15(18)9-6-10-17(14)19/h2-10,16H,1,11-12H2/t16-/m0/s1
InChIKeyZWUONIJCZLPNOL-INIZCTEOSA-N
MW269.78 g/mol
LogP4.63
Rot. Bonds3

About 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole

4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole (PubChem CID 122230372) has the molecular formula C17H16ClN and a molecular weight of 269.78 g/mol. Its IUPAC name is 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole.

Molecular Properties

Compound Name4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole
PubChem CID122230372
Molecular FormulaC17H16ClN
Molecular Weight269.78 g/mol
Exact Mass269.10
IUPAC Name4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole
SMILESC=C[C@@H](c1ccccc1)N1CCc2c(Cl)cccc21
InChIInChI=1S/C17H16ClN/c1-2-16(13-7-4-3-5-8-13)19-12-11-14-15(18)9-6-10-17(14)19/h2-10,16H,1,11-12H2/t16-/m0/s1
InChIKeyZWUONIJCZLPNOL-INIZCTEOSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole?
The IUPAC name of 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole (CID 122230372) is 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole.
What is the SMILES notation for 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole?
The canonical SMILES for 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole is C=C[C@@H](c1ccccc1)N1CCc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole?
The InChIKey is ZWUONIJCZLPNOL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16ClN/c1-2-16(13-7-4-3-5-8-13)19-12-11-14-15(18)9-6-10-17(14)19/h2-10,16H,1,11-12H2/t16-/m0/s1.
What are the key properties of 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole?
4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole has a molecular weight of 269.78 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1S)-1-phenylprop-2-enyl]-2,3-dihydroindole is sourced from PubChem (CID 122230372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).