1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione

C13H12ClNO3 — CID 103065739

IUPAC1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione
SMILESC=C(CCl)CN1C(=O)C(=O)c2ccc(OC)cc21
InChIInChI=1S/C13H12ClNO3/c1-8(6-14)7-15-11-5-9(18-2)3-4-10(11)12(16)13(15)17/h3-5H,1,6-7H2,2H3
InChIKeySPZGXPSXKWAPQS-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.02
Rot. Bonds4

About 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione

1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione (PubChem CID 103065739) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione
PubChem CID103065739
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione
SMILESC=C(CCl)CN1C(=O)C(=O)c2ccc(OC)cc21
InChIInChI=1S/C13H12ClNO3/c1-8(6-14)7-15-11-5-9(18-2)3-4-10(11)12(16)13(15)17/h3-5H,1,6-7H2,2H3
InChIKeySPZGXPSXKWAPQS-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61356415
1-[2-(ethylaminomethyl)prop-2-enyl]-6-methoxyindole-2,3-dione
CID 103072132
1-[(E)-3-chloro-2-methylprop-2-enyl]-6-methoxyindole-2,3-dione
CID 106438767
2-(6-methoxy-2,3-dioxoindol-1-yl)-N-propan-2-ylacetamide
CID 61357088
2-(6-methoxy-2,3-dioxoindol-1-yl)-N-prop-2-enylacetamide
CID 61355921
1-(2-fluoroethyl)-6-methoxyindole-2,3-dione
CID 80695416
1-butyl-6-methoxyindole-2,3-dione
CID 25194457
5-methoxy-1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 103072193
6-methoxy-1-(5-oxohexyl)indole-2,3-dione
CID 62023099
1-[(2-chlorophenyl)methyl]-6-methoxyindole-2,3-dione
CID 61356917
6-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-2,3-dione
CID 115942889
1-(cyclopentylmethyl)-6-methoxyindole-2,3-dione
CID 61357084

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione (CID 103065739) is 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione is C=C(CCl)CN1C(=O)C(=O)c2ccc(OC)cc21.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione?
The InChIKey is SPZGXPSXKWAPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-8(6-14)7-15-11-5-9(18-2)3-4-10(11)12(16)13(15)17/h3-5H,1,6-7H2,2H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione?
1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione has a molecular weight of 265.70 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione is sourced from PubChem (CID 103065739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).