acetic acid;5-chloro-2-methyl-1H-indol-4-amine

C11H13ClN2O2 — CID 174486240

IUPACacetic acid;5-chloro-2-methyl-1H-indol-4-amine
SMILESCC(=O)O.Cc1cc2c(N)c(Cl)ccc2[nH]1
InChIInChI=1S/C9H9ClN2.C2H4O2/c1-5-4-6-8(12-5)3-2-7(10)9(6)11;1-2(3)4/h2-4,12H,11H2,1H3;1H3,(H,3,4)
InChIKeySSRRHGPODDIEDT-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.80
Rot. Bonds

About acetic acid;5-chloro-2-methyl-1H-indol-4-amine

acetic acid;5-chloro-2-methyl-1H-indol-4-amine (PubChem CID 174486240) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is acetic acid;5-chloro-2-methyl-1H-indol-4-amine.

Molecular Properties

Compound Nameacetic acid;5-chloro-2-methyl-1H-indol-4-amine
PubChem CID174486240
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Nameacetic acid;5-chloro-2-methyl-1H-indol-4-amine
SMILESCC(=O)O.Cc1cc2c(N)c(Cl)ccc2[nH]1
InChIInChI=1S/C9H9ClN2.C2H4O2/c1-5-4-6-8(12-5)3-2-7(10)9(6)11;1-2(3)4/h2-4,12H,11H2,1H3;1H3,(H,3,4)
InChIKeySSRRHGPODDIEDT-UHFFFAOYSA-N
XLogP2.80
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-chloro-2-methyl-1H-indol-4-amine?
The IUPAC name of acetic acid;5-chloro-2-methyl-1H-indol-4-amine (CID 174486240) is acetic acid;5-chloro-2-methyl-1H-indol-4-amine.
What is the SMILES notation for acetic acid;5-chloro-2-methyl-1H-indol-4-amine?
The canonical SMILES for acetic acid;5-chloro-2-methyl-1H-indol-4-amine is CC(=O)O.Cc1cc2c(N)c(Cl)ccc2[nH]1.
What is the InChIKey of acetic acid;5-chloro-2-methyl-1H-indol-4-amine?
The InChIKey is SSRRHGPODDIEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2.C2H4O2/c1-5-4-6-8(12-5)3-2-7(10)9(6)11;1-2(3)4/h2-4,12H,11H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;5-chloro-2-methyl-1H-indol-4-amine?
acetic acid;5-chloro-2-methyl-1H-indol-4-amine has a molecular weight of 240.69 g/mol, XLogP of 2.80, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-chloro-2-methyl-1H-indol-4-amine is sourced from PubChem (CID 174486240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).