1-chloro-3-(4-indol-1-ylanilino)propan-2-ol

C17H17ClN2O — CID 168638329

IUPAC1-chloro-3-(4-indol-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C17H17ClN2O/c18-11-16(21)12-19-14-5-7-15(8-6-14)20-10-9-13-3-1-2-4-17(13)20/h1-10,16,19,21H,11-12H2
InChIKeyOQGHCXIMGKQANC-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.64
Rot. Bonds5

About 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol

1-chloro-3-(4-indol-1-ylanilino)propan-2-ol (PubChem CID 168638329) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(4-indol-1-ylanilino)propan-2-ol
PubChem CID168638329
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name1-chloro-3-(4-indol-1-ylanilino)propan-2-ol
SMILESOC(CCl)CNc1ccc(-n2ccc3ccccc32)cc1
InChIInChI=1S/C17H17ClN2O/c18-11-16(21)12-19-14-5-7-15(8-6-14)20-10-9-13-3-1-2-4-17(13)20/h1-10,16,19,21H,11-12H2
InChIKeyOQGHCXIMGKQANC-UHFFFAOYSA-N
XLogP3.64
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol (CID 168638329) is 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol is OC(CCl)CNc1ccc(-n2ccc3ccccc32)cc1.
What is the InChIKey of 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol?
The InChIKey is OQGHCXIMGKQANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-11-16(21)12-19-14-5-7-15(8-6-14)20-10-9-13-3-1-2-4-17(13)20/h1-10,16,19,21H,11-12H2.
What are the key properties of 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol?
1-chloro-3-(4-indol-1-ylanilino)propan-2-ol has a molecular weight of 300.79 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-indol-1-ylanilino)propan-2-ol is sourced from PubChem (CID 168638329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).