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

C17H16BrClN2O2S — CID 3579941

IUPAC3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C17H16BrClN2O2S/c18-13-7-6-12(24-13)15-9(3-1-2-8-20)14-10(17(22)23)4-5-11(19)16(14)21-15/h4-7,21H,1-3,8,20H2,(H,22,23)
InChIKeyUMZKCTMDUJCMTK-UHFFFAOYSA-N
MW427.75 g/mol
LogP5.29
Rot. Bonds6

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

3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid (PubChem CID 3579941) has the molecular formula C17H16BrClN2O2S and a molecular weight of 427.75 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
PubChem CID3579941
Molecular FormulaC17H16BrClN2O2S
Molecular Weight427.75 g/mol
Exact Mass425.98
IUPAC Name3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2ccc(Br)s2)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C17H16BrClN2O2S/c18-13-7-6-12(24-13)15-9(3-1-2-8-20)14-10(17(22)23)4-5-11(19)16(14)21-15/h4-7,21H,1-3,8,20H2,(H,22,23)
InChIKeyUMZKCTMDUJCMTK-UHFFFAOYSA-N
XLogP5.29
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.75
LogP ≤ 55.29
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)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
CID 3992091
4-[2-(5-bromothiophen-2-yl)-6-chloro-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3936088
3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3978721
3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
CID 3383399
3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
CID 5099964
4-[7-bromo-2-(5-bromothiophen-2-yl)-5-chloro-1H-indol-3-yl]butan-1-amine
CID 4003137
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)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
4-[2-(5-bromothiophen-2-yl)-1H-benzo[g]indol-3-yl]butan-1-amine
CID 4568458
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
CID 3458963
4-[2-(5-bromothiophen-2-yl)-7-(trifluoromethyl)-1H-indol-3-yl]butan-1-amine
CID 3477532

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid (CID 3579941) is 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid is NCCCCc1c(-c2ccc(Br)s2)[nH]c2c(Cl)ccc(C(=O)O)c12.
What is the InChIKey of 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid?
The InChIKey is UMZKCTMDUJCMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN2O2S/c18-13-7-6-12(24-13)15-9(3-1-2-8-20)14-10(17(22)23)4-5-11(19)16(14)21-15/h4-7,21H,1-3,8,20H2,(H,22,23).
What are the key properties of 3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid has a molecular weight of 427.75 g/mol, XLogP of 5.29, 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-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3579941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).