4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid

C21H15ClN2O4S — CID 155518891

IUPAC4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2C(C[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C21H15ClN2O4S/c22-14-7-8-15-17(10-14)23-20(12-3-5-13(6-4-12)21(25)26)19(15)16(11-24(27)28)18-2-1-9-29-18/h1-10,16,23H,11H2,(H,25,26)
InChIKeyJHPPUVPEWBEKEU-UHFFFAOYSA-N
MW426.88 g/mol
LogP5.66
Rot. Bonds6

About 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid

4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid (PubChem CID 155518891) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid
PubChem CID155518891
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2C(C[N+](=O)[O-])c2cccs2)cc1
InChIInChI=1S/C21H15ClN2O4S/c22-14-7-8-15-17(10-14)23-20(12-3-5-13(6-4-12)21(25)26)19(15)16(11-24(27)28)18-2-1-9-29-18/h1-10,16,23H,11H2,(H,25,26)
InChIKeyJHPPUVPEWBEKEU-UHFFFAOYSA-N
XLogP5.66
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.88
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid?
The IUPAC name of 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid (CID 155518891) is 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid is O=C(O)c1ccc(-c2[nH]c3cc(Cl)ccc3c2C(C[N+](=O)[O-])c2cccs2)cc1.
What is the InChIKey of 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid?
The InChIKey is JHPPUVPEWBEKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c22-14-7-8-15-17(10-14)23-20(12-3-5-13(6-4-12)21(25)26)19(15)16(11-24(27)28)18-2-1-9-29-18/h1-10,16,23H,11H2,(H,25,26).
What are the key properties of 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid?
4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid has a molecular weight of 426.88 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-3-(2-nitro-1-thiophen-2-ylethyl)-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 155518891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).