4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione

C13H12Cl2N2O2 — CID 106989741

IUPAC4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
SMILESC=C(CNC)CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C13H12Cl2N2O2/c1-7(5-16-2)6-17-11-9(15)4-3-8(14)10(11)12(18)13(17)19/h3-4,16H,1,5-6H2,2H3
InChIKeyMISSAPMAOBWTMQ-UHFFFAOYSA-N
MW299.16 g/mol
LogP2.30
Rot. Bonds4

About 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione

4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione (PubChem CID 106989741) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione.

Molecular Properties

Compound Name4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
PubChem CID106989741
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
SMILESC=C(CNC)CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C13H12Cl2N2O2/c1-7(5-16-2)6-17-11-9(15)4-3-8(14)10(11)12(18)13(17)19/h3-4,16H,1,5-6H2,2H3
InChIKeyMISSAPMAOBWTMQ-UHFFFAOYSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103072173
4,7-dichloro-1-[2-[(cyclopropylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 106989742
4,7-dichloro-1-(2-chloroprop-2-enyl)indole-2,3-dione
CID 106988691
2-[(4,7-dichloro-2,3-dioxoindol-1-yl)methyl]prop-2-enoic acid
CID 106988578
5-chloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 103071645
2-(4,7-dichloro-2,3-dioxoindol-1-yl)-N-(2-methylpropyl)acetamide
CID 106988780
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
CID 106988651
7-chloro-1-[2-[(propan-2-ylamino)methyl]prop-2-enyl]indole-2,3-dione
CID 103072176
4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
CID 106988843
7-chloro-1-(2-methylprop-2-enyl)indole-2,3-dione
CID 61355997
4,7-dichloro-1-hexylindole-2,3-dione
CID 106988640

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione?
The IUPAC name of 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione (CID 106989741) is 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione.
What is the SMILES notation for 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione?
The canonical SMILES for 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione is C=C(CNC)CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione?
The InChIKey is MISSAPMAOBWTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-7(5-16-2)6-17-11-9(15)4-3-8(14)10(11)12(18)13(17)19/h3-4,16H,1,5-6H2,2H3.
What are the key properties of 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione?
4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione has a molecular weight of 299.16 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione is sourced from PubChem (CID 106989741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).