1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione

C14H14ClNO2 — CID 103065742

IUPAC1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione
SMILESC=C(CCl)CN1C(=O)C(=O)c2c(C)cc(C)cc21
InChIInChI=1S/C14H14ClNO2/c1-8-4-10(3)12-11(5-8)16(7-9(2)6-15)14(18)13(12)17/h4-5H,2,6-7H2,1,3H3
InChIKeyNMFYSEVQRIASBT-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.63
Rot. Bonds3

About 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione

1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione (PubChem CID 103065742) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione
PubChem CID103065742
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione
SMILESC=C(CCl)CN1C(=O)C(=O)c2c(C)cc(C)cc21
InChIInChI=1S/C14H14ClNO2/c1-8-4-10(3)12-11(5-8)16(7-9(2)6-15)14(18)13(12)17/h4-5H,2,6-7H2,1,3H3
InChIKeyNMFYSEVQRIASBT-UHFFFAOYSA-N
XLogP2.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-[2-[(cyclopropylamino)methyl]prop-2-enyl]-4,6-dimethylindole-2,3-dione
CID 103072199
2-(4,6-dimethyl-2,3-dioxoindol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 61355287
1-(2-hydroxypropyl)-4,6-dimethylindole-2,3-dione
CID 61355445
4,6-dimethyl-1-[3-(methylamino)propyl]indole-2,3-dione
CID 61388378
N-butan-2-yl-2-(4,6-dimethyl-2,3-dioxoindol-1-yl)acetamide
CID 61355443
1-[2-(chloromethyl)prop-2-enyl]-6-methoxyindole-2,3-dione
CID 103065739
1-[(6-chloro-2-pyridinyl)methyl]-4,6-dimethylindole-2,3-dione
CID 79233343
4,6-dimethyl-1-(thiophen-2-ylmethyl)indole-2,3-dione
CID 61354643
1-[(2-chlorophenyl)methyl]-4,6-dimethylindole-2,3-dione
CID 61354793
1-(3-methoxypropyl)-4,6-dimethylindole-2,3-dione
CID 61354634
hydrazinyl 3-(4,6-dimethyl-2,3-dioxoindol-1-yl)propanoate
CID 66338800
4-(4,6-dimethyl-2,3-dioxoindol-1-yl)butanehydrazide
CID 63581497

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione?
The IUPAC name of 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione (CID 103065742) is 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione.
What is the SMILES notation for 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione?
The canonical SMILES for 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione is C=C(CCl)CN1C(=O)C(=O)c2c(C)cc(C)cc21.
What is the InChIKey of 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione?
The InChIKey is NMFYSEVQRIASBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-8-4-10(3)12-11(5-8)16(7-9(2)6-15)14(18)13(12)17/h4-5H,2,6-7H2,1,3H3.
What are the key properties of 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione?
1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione has a molecular weight of 263.72 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)prop-2-enyl]-4,6-dimethylindole-2,3-dione is sourced from PubChem (CID 103065742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).