2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

C19H15Cl2F3N2O2 — CID 171034154

IUPAC2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESCc1[nH]c2c(Cl)c(Cl)ccc2c1CCNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C19H15Cl2F3N2O2/c1-9-11(12-3-4-14(20)16(21)17(12)26-9)6-7-25-15-5-2-10(19(22,23)24)8-13(15)18(27)28/h2-5,8,25-26H,6-7H2,1H3,(H,27,28)
InChIKeyBUZSDCPTUJDODA-UHFFFAOYSA-N
MW431.24 g/mol
LogP6.15
Rot. Bonds5

About 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid

2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (PubChem CID 171034154) has the molecular formula C19H15Cl2F3N2O2 and a molecular weight of 431.24 g/mol. Its IUPAC name is 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
PubChem CID171034154
Molecular FormulaC19H15Cl2F3N2O2
Molecular Weight431.24 g/mol
Exact Mass430.05
IUPAC Name2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid
SMILESCc1[nH]c2c(Cl)c(Cl)ccc2c1CCNc1ccc(C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C19H15Cl2F3N2O2/c1-9-11(12-3-4-14(20)16(21)17(12)26-9)6-7-25-15-5-2-10(19(22,23)24)8-13(15)18(27)28/h2-5,8,25-26H,6-7H2,1H3,(H,27,28)
InChIKeyBUZSDCPTUJDODA-UHFFFAOYSA-N
XLogP6.15
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid (CID 171034154) is 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCNc1ccc(C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is BUZSDCPTUJDODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O2/c1-9-11(12-3-4-14(20)16(21)17(12)26-9)6-7-25-15-5-2-10(19(22,23)24)8-13(15)18(27)28/h2-5,8,25-26H,6-7H2,1H3,(H,27,28).
What are the key properties of 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid?
2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 431.24 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dichloro-2-methyl-1H-indol-3-yl)ethylamino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171034154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).