3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid

C19H18ClIN2O2 — CID 3992091

IUPAC3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2ccccc2I)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C19H18ClIN2O2/c20-14-9-8-13(19(24)25)16-12(6-3-4-10-22)17(23-18(14)16)11-5-1-2-7-15(11)21/h1-2,5,7-9,23H,3-4,6,10,22H2,(H,24,25)
InChIKeyOMUWVLNFUNKQQK-UHFFFAOYSA-N
MW468.72 g/mol
LogP5.07
Rot. Bonds6

About 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid

3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid (PubChem CID 3992091) has the molecular formula C19H18ClIN2O2 and a molecular weight of 468.72 g/mol. Its IUPAC name is 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
PubChem CID3992091
Molecular FormulaC19H18ClIN2O2
Molecular Weight468.72 g/mol
Exact Mass468.01
IUPAC Name3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
SMILESNCCCCc1c(-c2ccccc2I)[nH]c2c(Cl)ccc(C(=O)O)c12
InChIInChI=1S/C19H18ClIN2O2/c20-14-9-8-13(19(24)25)16-12(6-3-4-10-22)17(23-18(14)16)11-5-1-2-7-15(11)21/h1-2,5,7-9,23H,3-4,6,10,22H2,(H,24,25)
InChIKeyOMUWVLNFUNKQQK-UHFFFAOYSA-N
XLogP5.07
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid (CID 3992091) is 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid is NCCCCc1c(-c2ccccc2I)[nH]c2c(Cl)ccc(C(=O)O)c12.
What is the InChIKey of 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid?
The InChIKey is OMUWVLNFUNKQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClIN2O2/c20-14-9-8-13(19(24)25)16-12(6-3-4-10-22)17(23-18(14)16)11-5-1-2-7-15(11)21/h1-2,5,7-9,23H,3-4,6,10,22H2,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid has a molecular weight of 468.72 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3992091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).