acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine

C13H15Cl3N2O2 — CID 90101372

IUPACacetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine
SMILESCC(=O)O.CN(C)Cc1c[nH]c2c(Cl)c(Cl)c(Cl)cc12
InChIInChI=1S/C11H11Cl3N2.C2H4O2/c1-16(2)5-6-4-15-11-7(6)3-8(12)9(13)10(11)14;1-2(3)4/h3-4,15H,5H2,1-2H3;1H3,(H,3,4)
InChIKeyUQTKNLOIKVQXNV-UHFFFAOYSA-N
MW337.63 g/mol
LogP4.28
Rot. Bonds2

About acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine

acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine (PubChem CID 90101372) has the molecular formula C13H15Cl3N2O2 and a molecular weight of 337.63 g/mol. Its IUPAC name is acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine.

Molecular Properties

Compound Nameacetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine
PubChem CID90101372
Molecular FormulaC13H15Cl3N2O2
Molecular Weight337.63 g/mol
Exact Mass336.02
IUPAC Nameacetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine
SMILESCC(=O)O.CN(C)Cc1c[nH]c2c(Cl)c(Cl)c(Cl)cc12
InChIInChI=1S/C11H11Cl3N2.C2H4O2/c1-16(2)5-6-4-15-11-7(6)3-8(12)9(13)10(11)14;1-2(3)4/h3-4,15H,5H2,1-2H3;1H3,(H,3,4)
InChIKeyUQTKNLOIKVQXNV-UHFFFAOYSA-N
XLogP4.28
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine?
The IUPAC name of acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine (CID 90101372) is acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine.
What is the SMILES notation for acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine?
The canonical SMILES for acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine is CC(=O)O.CN(C)Cc1c[nH]c2c(Cl)c(Cl)c(Cl)cc12.
What is the InChIKey of acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine?
The InChIKey is UQTKNLOIKVQXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N2.C2H4O2/c1-16(2)5-6-4-15-11-7(6)3-8(12)9(13)10(11)14;1-2(3)4/h3-4,15H,5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine?
acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine has a molecular weight of 337.63 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N,N-dimethyl-1-(5,6,7-trichloro-1H-indol-3-yl)methanamine is sourced from PubChem (CID 90101372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).