3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid

C22H19BrClN3O2 — CID 3978721

IUPAC3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C22H19BrClN3O2/c23-16-8-6-15(19-12(16)5-3-11-26-19)20-13(4-1-2-10-25)18-14(22(28)29)7-9-17(24)21(18)27-20/h3,5-9,11,27H,1-2,4,10,25H2,(H,28,29)
InChIKeySKFJRQHNUNRULU-UHFFFAOYSA-N
MW472.77 g/mol
LogP5.78
Rot. Bonds6

About 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid

3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid (PubChem CID 3978721) has the molecular formula C22H19BrClN3O2 and a molecular weight of 472.77 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
PubChem CID3978721
Molecular FormulaC22H19BrClN3O2
Molecular Weight472.77 g/mol
Exact Mass471.03
IUPAC Name3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C22H19BrClN3O2/c23-16-8-6-15(19-12(16)5-3-11-26-19)20-13(4-1-2-10-25)18-14(22(28)29)7-9-17(24)21(18)27-20/h3,5-9,11,27H,1-2,4,10,25H2,(H,28,29)
InChIKeySKFJRQHNUNRULU-UHFFFAOYSA-N
XLogP5.78
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.77
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-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

Related Compounds

3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
CID 5099964
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
CID 3992091
3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3649814
4-[2-(5-bromoquinolin-8-yl)-5-chloro-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3357448
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
4-[2-(5-bromoquinolin-8-yl)-5-methoxy-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3331930
3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
CID 3538439
3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
CID 3383399
4-[2-(5-bromoquinolin-8-yl)-5-butan-2-yl-1H-indol-3-yl]butan-1-amine
CID 3963169
4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3502542
3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid (CID 3978721) is 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid is NCCCCc1c(-c2ccc(Br)c3cccnc23)[nH]c2c(Cl)ccc(C(=O)O)c12.
What is the InChIKey of 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid?
The InChIKey is SKFJRQHNUNRULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O2/c23-16-8-6-15(19-12(16)5-3-11-26-19)20-13(4-1-2-10-25)18-14(22(28)29)7-9-17(24)21(18)27-20/h3,5-9,11,27H,1-2,4,10,25H2,(H,28,29).
What are the key properties of 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid has a molecular weight of 472.77 g/mol, XLogP of 5.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3978721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).