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

C15H14ClNO — CID 122577546

IUPAC1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
SMILESCC(=O)c1cc2c(c3ccccc13)[C@H](CCl)CN2
InChIInChI=1S/C15H14ClNO/c1-9(18)13-6-14-15(10(7-16)8-17-14)12-5-3-2-4-11(12)13/h2-6,10,17H,7-8H2,1H3/t10-/m1/s1
InChIKeyMCKGPWMXMRRYRQ-SNVBAGLBSA-N
MW259.74 g/mol
LogP3.79
Rot. Bonds2

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

1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone (PubChem CID 122577546) has the molecular formula C15H14ClNO and a molecular weight of 259.74 g/mol. Its IUPAC name is 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
PubChem CID122577546
Molecular FormulaC15H14ClNO
Molecular Weight259.74 g/mol
Exact Mass259.08
IUPAC Name1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone
SMILESCC(=O)c1cc2c(c3ccccc13)[C@H](CCl)CN2
InChIInChI=1S/C15H14ClNO/c1-9(18)13-6-14-15(10(7-16)8-17-14)12-5-3-2-4-11(12)13/h2-6,10,17H,7-8H2,1H3/t10-/m1/s1
InChIKeyMCKGPWMXMRRYRQ-SNVBAGLBSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone?
The IUPAC name of 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone (CID 122577546) is 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone?
The canonical SMILES for 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone is CC(=O)c1cc2c(c3ccccc13)[C@H](CCl)CN2.
What is the InChIKey of 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone?
The InChIKey is MCKGPWMXMRRYRQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14ClNO/c1-9(18)13-6-14-15(10(7-16)8-17-14)12-5-3-2-4-11(12)13/h2-6,10,17H,7-8H2,1H3/t10-/m1/s1.
What are the key properties of 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone?
1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone has a molecular weight of 259.74 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(chloromethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]ethanone is sourced from PubChem (CID 122577546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).