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

C17H17Cl2N — CID 88990099

IUPAC4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole
SMILESClCC[C@@H](c1ccccc1)N1CCc2c(Cl)cccc21
InChIInChI=1S/C17H17Cl2N/c18-11-9-16(13-5-2-1-3-6-13)20-12-10-14-15(19)7-4-8-17(14)20/h1-8,16H,9-12H2/t16-/m0/s1
InChIKeyJFJRTTQXEKZQRQ-INIZCTEOSA-N
MW306.24 g/mol
LogP5.07
Rot. Bonds4

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

4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole (PubChem CID 88990099) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole.

Molecular Properties

Compound Name4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole
PubChem CID88990099
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole
SMILESClCC[C@@H](c1ccccc1)N1CCc2c(Cl)cccc21
InChIInChI=1S/C17H17Cl2N/c18-11-9-16(13-5-2-1-3-6-13)20-12-10-14-15(19)7-4-8-17(14)20/h1-8,16H,9-12H2/t16-/m0/s1
InChIKeyJFJRTTQXEKZQRQ-INIZCTEOSA-N
XLogP5.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.24
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole?
The IUPAC name of 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole (CID 88990099) is 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole.
What is the SMILES notation for 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole?
The canonical SMILES for 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole is ClCC[C@@H](c1ccccc1)N1CCc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole?
The InChIKey is JFJRTTQXEKZQRQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-11-9-16(13-5-2-1-3-6-13)20-12-10-14-15(19)7-4-8-17(14)20/h1-8,16H,9-12H2/t16-/m0/s1.
What are the key properties of 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole?
4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole has a molecular weight of 306.24 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1S)-3-chloro-1-phenylpropyl]-2,3-dihydroindole is sourced from PubChem (CID 88990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).