7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid

C22H17ClN2O4 — CID 58237004

IUPAC7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
SMILESCc1ccc(Oc2cc(OCc3cccc(Cl)n3)c3[nH]c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C22H17ClN2O4/c1-13-5-7-16(8-6-13)29-17-9-14-10-18(22(26)27)25-21(14)19(11-17)28-12-15-3-2-4-20(23)24-15/h2-11,25H,12H2,1H3,(H,26,27)
InChIKeyDVVBVFHMYJMNMP-UHFFFAOYSA-N
MW408.84 g/mol
LogP5.59
Rot. Bonds6

About 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid

7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid (PubChem CID 58237004) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
PubChem CID58237004
Molecular FormulaC22H17ClN2O4
Molecular Weight408.84 g/mol
Exact Mass408.09
IUPAC Name7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
SMILESCc1ccc(Oc2cc(OCc3cccc(Cl)n3)c3[nH]c(C(=O)O)cc3c2)cc1
InChIInChI=1S/C22H17ClN2O4/c1-13-5-7-16(8-6-13)29-17-9-14-10-18(22(26)27)25-21(14)19(11-17)28-12-15-3-2-4-20(23)24-15/h2-11,25H,12H2,1H3,(H,26,27)
InChIKeyDVVBVFHMYJMNMP-UHFFFAOYSA-N
XLogP5.59
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.84
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid (CID 58237004) is 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid is Cc1ccc(Oc2cc(OCc3cccc(Cl)n3)c3[nH]c(C(=O)O)cc3c2)cc1.
What is the InChIKey of 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid?
The InChIKey is DVVBVFHMYJMNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c1-13-5-7-16(8-6-13)29-17-9-14-10-18(22(26)27)25-21(14)19(11-17)28-12-15-3-2-4-20(23)24-15/h2-11,25H,12H2,1H3,(H,26,27).
What are the key properties of 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid?
7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid has a molecular weight of 408.84 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58237004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).