4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid

C17H15ClFN3O2 — CID 162660705

IUPAC4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid
SMILESCCNc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H15ClFN3O2/c1-2-20-10-6-14(21-9-3-4-13(19)12(18)5-9)11-8-16(17(23)24)22-15(11)7-10/h3-8,20-22H,2H2,1H3,(H,23,24)
InChIKeyMHUNXTCTIMUGPZ-UHFFFAOYSA-N
MW347.78 g/mol
LogP4.83
Rot. Bonds5

About 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid

4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid (PubChem CID 162660705) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid
PubChem CID162660705
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid
SMILESCCNc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
InChIInChI=1S/C17H15ClFN3O2/c1-2-20-10-6-14(21-9-3-4-13(19)12(18)5-9)11-8-16(17(23)24)22-15(11)7-10/h3-8,20-22H,2H2,1H3,(H,23,24)
InChIKeyMHUNXTCTIMUGPZ-UHFFFAOYSA-N
XLogP4.83
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid (CID 162660705) is 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid is CCNc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid?
The InChIKey is MHUNXTCTIMUGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-2-20-10-6-14(21-9-3-4-13(19)12(18)5-9)11-8-16(17(23)24)22-15(11)7-10/h3-8,20-22H,2H2,1H3,(H,23,24).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid?
4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid has a molecular weight of 347.78 g/mol, XLogP of 4.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-6-(ethylamino)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 162660705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).