3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid

C19H18Cl2N2O2 — CID 3450980

IUPAC3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid
SMILESNCCCCc1c(-c2c(Cl)cccc2Cl)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C19H18Cl2N2O2/c20-14-5-3-6-15(21)17(14)18-12(4-1-2-9-22)13-10-11(19(24)25)7-8-16(13)23-18/h3,5-8,10,23H,1-2,4,9,22H2,(H,24,25)
InChIKeyDTZZSLWBFZPHCD-UHFFFAOYSA-N
MW377.27 g/mol
LogP5.12
Rot. Bonds6

About 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid

3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid (PubChem CID 3450980) has the molecular formula C19H18Cl2N2O2 and a molecular weight of 377.27 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid
PubChem CID3450980
Molecular FormulaC19H18Cl2N2O2
Molecular Weight377.27 g/mol
Exact Mass376.07
IUPAC Name3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid
SMILESNCCCCc1c(-c2c(Cl)cccc2Cl)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C19H18Cl2N2O2/c20-14-5-3-6-15(21)17(14)18-12(4-1-2-9-22)13-10-11(19(24)25)7-8-16(13)23-18/h3,5-8,10,23H,1-2,4,9,22H2,(H,24,25)
InChIKeyDTZZSLWBFZPHCD-UHFFFAOYSA-N
XLogP5.12
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.12
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-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 3934943
3-(4-aminobutyl)-2-(2-bromophenyl)-1H-indole-5-carboxylic acid
CID 3883431
3-(2-aminoethyl)-2-(3,5-dimethylphenyl)-1H-indole-5-carboxylic acid
CID 21249903
4-[2-(2,6-dichlorophenyl)-4,6-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3449867
4-[2-(2,3-dichlorophenyl)-5-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 5183043
4-[5-chloro-2-(4-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5035921
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
4-[7-butan-2-yl-2-(2,6-dichlorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3880736
4-[5-chloro-2-(2-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3665448
4-[2-(3,4-dichlorophenyl)-5-methyl-1H-indol-3-yl]butan-1-amine
CID 3602353
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid (CID 3450980) is 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid is NCCCCc1c(-c2c(Cl)cccc2Cl)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid?
The InChIKey is DTZZSLWBFZPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2/c20-14-5-3-6-15(21)17(14)18-12(4-1-2-9-22)13-10-11(19(24)25)7-8-16(13)23-18/h3,5-8,10,23H,1-2,4,9,22H2,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid?
3-(4-aminobutyl)-2-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid has a molecular weight of 377.27 g/mol, XLogP of 5.12, 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-(2,6-dichlorophenyl)-1H-indole-5-carboxylic acid is sourced from PubChem (CID 3450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).