1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one

C16H14ClNO2 — CID 154140456

IUPAC1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C16H14ClNO2/c1-2-15(20)18-9-10(8-17)16-12-6-4-3-5-11(12)14(19)7-13(16)18/h2-7,10,19H,1,8-9H2/t10-/m1/s1
InChIKeyXZPDEFXVXDSFDG-SNVBAGLBSA-N
MW287.75 g/mol
LogP3.40
Rot. Bonds2

About 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one

1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one (PubChem CID 154140456) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
PubChem CID154140456
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C16H14ClNO2/c1-2-15(20)18-9-10(8-17)16-12-6-4-3-5-11(12)14(19)7-13(16)18/h2-7,10,19H,1,8-9H2/t10-/m1/s1
InChIKeyXZPDEFXVXDSFDG-SNVBAGLBSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 59365054
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 118261483
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
CID 118254429
[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 129102147
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 140936944
1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide
CID 118265307
[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457646
6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde
CID 139435168
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 129102143
[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]carbamic acid
CID 118129618
[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone
CID 144891822

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one (CID 154140456) is 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
The InChIKey is XZPDEFXVXDSFDG-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-2-15(20)18-9-10(8-17)16-12-6-4-3-5-11(12)14(19)7-13(16)18/h2-7,10,19H,1,8-9H2/t10-/m1/s1.
What are the key properties of 1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one?
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one has a molecular weight of 287.75 g/mol, XLogP of 3.40, 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)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 154140456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).