4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid

C19H19BrN2O2 — CID 155367259

IUPAC4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid
SMILESCCN(CC)c1c(C(=O)O)n(-c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C19H19BrN2O2/c1-3-21(4-2)17-16-14(20)11-8-12-15(16)22(18(17)19(23)24)13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3,(H,23,24)
InChIKeySMCNQHHWIPSHBI-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.94
Rot. Bonds5

About 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid

4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid (PubChem CID 155367259) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid
PubChem CID155367259
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid
SMILESCCN(CC)c1c(C(=O)O)n(-c2ccccc2)c2cccc(Br)c12
InChIInChI=1S/C19H19BrN2O2/c1-3-21(4-2)17-16-14(20)11-8-12-15(16)22(18(17)19(23)24)13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3,(H,23,24)
InChIKeySMCNQHHWIPSHBI-UHFFFAOYSA-N
XLogP4.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid (CID 155367259) is 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid is CCN(CC)c1c(C(=O)O)n(-c2ccccc2)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid?
The InChIKey is SMCNQHHWIPSHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c1-3-21(4-2)17-16-14(20)11-8-12-15(16)22(18(17)19(23)24)13-9-6-5-7-10-13/h5-12H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid?
4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid has a molecular weight of 387.28 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(diethylamino)-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 155367259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).