3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid

C18H11Cl2NO2 — CID 70192072

IUPAC3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid
SMILESCn1c(-c2ccc(Cl)cc2)c(C#CC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C18H11Cl2NO2/c1-21-16-8-6-13(20)10-15(16)14(7-9-17(22)23)18(21)11-2-4-12(19)5-3-11/h2-6,8,10H,1H3,(H,22,23)
InChIKeyNTRVKRLXDGSTKO-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.59
Rot. Bonds1

About 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid

3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid (PubChem CID 70192072) has the molecular formula C18H11Cl2NO2 and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid
PubChem CID70192072
Molecular FormulaC18H11Cl2NO2
Molecular Weight344.20 g/mol
Exact Mass343.02
IUPAC Name3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid
SMILESCn1c(-c2ccc(Cl)cc2)c(C#CC(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C18H11Cl2NO2/c1-21-16-8-6-13(20)10-15(16)14(7-9-17(22)23)18(21)11-2-4-12(19)5-3-11/h2-6,8,10H,1H3,(H,22,23)
InChIKeyNTRVKRLXDGSTKO-UHFFFAOYSA-N
XLogP4.59
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid?
The IUPAC name of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid (CID 70192072) is 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid.
What is the SMILES notation for 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid?
The canonical SMILES for 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid is Cn1c(-c2ccc(Cl)cc2)c(C#CC(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid?
The InChIKey is NTRVKRLXDGSTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2NO2/c1-21-16-8-6-13(20)10-15(16)14(7-9-17(22)23)18(21)11-2-4-12(19)5-3-11/h2-6,8,10H,1H3,(H,22,23).
What are the key properties of 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid?
3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid has a molecular weight of 344.20 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(4-chlorophenyl)-1-methylindol-3-yl]prop-2-ynoic acid is sourced from PubChem (CID 70192072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).