(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol

C14H14ClNO — CID 121478847

IUPAC(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESC[C@@H]1Nc2cc(O)c3ccccc3c2[C@@H]1CCl
InChIInChI=1S/C14H14ClNO/c1-8-11(7-15)14-10-5-3-2-4-9(10)13(17)6-12(14)16-8/h2-6,8,11,16-17H,7H2,1H3/t8-,11+/m0/s1
InChIKeyIHXATUACACSDAF-GZMMTYOYSA-N
MW247.72 g/mol
LogP3.68
Rot. Bonds1

About (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol

(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol (PubChem CID 121478847) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol.

Molecular Properties

Compound Name(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol
PubChem CID121478847
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol
SMILESC[C@@H]1Nc2cc(O)c3ccccc3c2[C@@H]1CCl
InChIInChI=1S/C14H14ClNO/c1-8-11(7-15)14-10-5-3-2-4-9(10)13(17)6-12(14)16-8/h2-6,8,11,16-17H,7H2,1H3/t8-,11+/m0/s1
InChIKeyIHXATUACACSDAF-GZMMTYOYSA-N
XLogP3.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
The IUPAC name of (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol (CID 121478847) is (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol.
What is the SMILES notation for (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
The canonical SMILES for (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol is C[C@@H]1Nc2cc(O)c3ccccc3c2[C@@H]1CCl.
What is the InChIKey of (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
The InChIKey is IHXATUACACSDAF-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-8-11(7-15)14-10-5-3-2-4-9(10)13(17)6-12(14)16-8/h2-6,8,11,16-17H,7H2,1H3/t8-,11+/m0/s1.
What are the key properties of (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol?
(1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol has a molecular weight of 247.72 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(chloromethyl)-2-methyl-2,3-dihydro-1H-benzo[e]indol-5-ol is sourced from PubChem (CID 121478847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).