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

C22H20ClN3O2 — CID 5099964

IUPAC3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2cccc3cccnc23)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C22H20ClN3O2/c23-17-10-9-15(22(27)28)18-14(7-1-2-11-24)20(26-21(17)18)16-8-3-5-13-6-4-12-25-19(13)16/h3-6,8-10,12,26H,1-2,7,11,24H2,(H,27,28)
InChIKeyTZMBPKMFLADTSH-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.02
Rot. Bonds6

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

3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid (PubChem CID 5099964) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
PubChem CID5099964
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2cccc3cccnc23)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C22H20ClN3O2/c23-17-10-9-15(22(27)28)18-14(7-1-2-11-24)20(26-21(17)18)16-8-3-5-13-6-4-12-25-19(13)16/h3-6,8-10,12,26H,1-2,7,11,24H2,(H,27,28)
InChIKeyTZMBPKMFLADTSH-UHFFFAOYSA-N
XLogP5.02
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3978721
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
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
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5158000
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-(4,7-dichloro-2-pyridin-4-yl-1H-indol-3-yl)butan-1-amine
CID 5228525
4-[2-(5-bromoquinolin-8-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4012728
4-[6,7-dichloro-2-(8-methoxyquinolin-5-yl)-1H-indol-3-yl]butan-1-amine
CID 3502542

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid (CID 5099964) is 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid is NCCCCc1c(-c2cccc3cccnc23)[nH]c2c(Cl)ccc(C(=O)O)c12.
What is the InChIKey of 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid?
The InChIKey is TZMBPKMFLADTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-17-10-9-15(22(27)28)18-14(7-1-2-11-24)20(26-21(17)18)16-8-3-5-13-6-4-12-25-19(13)16/h3-6,8-10,12,26H,1-2,7,11,24H2,(H,27,28).
What are the key properties of 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 5099964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).