3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid

C19H19BrN2O2 — CID 3883431

IUPAC3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid
SMILESNCCCCc1c(-c2ccccc2Br)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C19H19BrN2O2/c20-16-7-2-1-6-14(16)18-13(5-3-4-10-21)15-11-12(19(23)24)8-9-17(15)22-18/h1-2,6-9,11,22H,3-5,10,21H2,(H,23,24)
InChIKeyRIYHMYANNXUNNJ-UHFFFAOYSA-N
MW387.28 g/mol
LogP4.58
Rot. Bonds6

About 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid

3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid (PubChem CID 3883431) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid
PubChem CID3883431
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid
SMILESNCCCCc1c(-c2ccccc2Br)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C19H19BrN2O2/c20-16-7-2-1-6-14(16)18-13(5-3-4-10-21)15-11-12(19(23)24)8-9-17(15)22-18/h1-2,6-9,11,22H,3-5,10,21H2,(H,23,24)
InChIKeyRIYHMYANNXUNNJ-UHFFFAOYSA-N
XLogP4.58
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid
CID 3450980
3-(4-aminobutyl)-2-(2,6-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 3934943
3-(2-aminoethyl)-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid
CID 21249903
3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
CID 4683567
4-[5-tert-butyl-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4312932
4-[5-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4027468
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
4-[2-(2-iodophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]butan-1-amine
CID 3472780
4-[2-(2-methoxy-3-methylphenyl)-5-phenyl-1H-indol-3-yl]butan-1-amine
CID 4545221
4-[5-bromo-2-(2-methoxy-3-pyridinyl)-1H-indol-3-yl]butan-1-amine
CID 3982849

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid (CID 3883431) is 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid is NCCCCc1c(-c2ccccc2Br)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid?
The InChIKey is RIYHMYANNXUNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c20-16-7-2-1-6-14(16)18-13(5-3-4-10-21)15-11-12(19(23)24)8-9-17(15)22-18/h1-2,6-9,11,22H,3-5,10,21H2,(H,23,24).
What are the key properties of 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid?
3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid has a molecular weight of 387.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 3883431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).