2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid

C16H13ClN2O2 — CID 86707249

IUPAC2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid
SMILESO=C(O)Cc1ccc2ccn(Cc3ccc(Cl)nc3)c2c1
InChIInChI=1S/C16H13ClN2O2/c17-15-4-2-12(9-18-15)10-19-6-5-13-3-1-11(7-14(13)19)8-16(20)21/h1-7,9H,8,10H2,(H,20,21)
InChIKeyBEXNCEXHOBSTLU-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.37
Rot. Bonds4

About 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid

2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid (PubChem CID 86707249) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid
PubChem CID86707249
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid
SMILESO=C(O)Cc1ccc2ccn(Cc3ccc(Cl)nc3)c2c1
InChIInChI=1S/C16H13ClN2O2/c17-15-4-2-12(9-18-15)10-19-6-5-13-3-1-11(7-14(13)19)8-16(20)21/h1-7,9H,8,10H2,(H,20,21)
InChIKeyBEXNCEXHOBSTLU-UHFFFAOYSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid?
The IUPAC name of 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid (CID 86707249) is 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid?
The canonical SMILES for 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid is O=C(O)Cc1ccc2ccn(Cc3ccc(Cl)nc3)c2c1.
What is the InChIKey of 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid?
The InChIKey is BEXNCEXHOBSTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-15-4-2-12(9-18-15)10-19-6-5-13-3-1-11(7-14(13)19)8-16(20)21/h1-7,9H,8,10H2,(H,20,21).
What are the key properties of 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid?
2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid has a molecular weight of 300.75 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-chloro-3-pyridinyl)methyl]indol-6-yl]acetic acid is sourced from PubChem (CID 86707249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).