6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid

C21H20ClN3O4 — CID 166011724

IUPAC6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid
SMILESCOc1nc(N2CC3(CCCO3)C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-28-19-12(3-4-18(24-19)25-10-21(11-25)5-2-6-29-21)13-7-14-15(20(26)27)9-23-17(14)8-16(13)22/h3-4,7-9,23H,2,5-6,10-11H2,1H3,(H,26,27)
InChIKeyFKZJLEHUDMQBEX-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.96
Rot. Bonds4

About 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid

6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid (PubChem CID 166011724) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid
PubChem CID166011724
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid
SMILESCOc1nc(N2CC3(CCCO3)C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-28-19-12(3-4-18(24-19)25-10-21(11-25)5-2-6-29-21)13-7-14-15(20(26)27)9-23-17(14)8-16(13)22/h3-4,7-9,23H,2,5-6,10-11H2,1H3,(H,26,27)
InChIKeyFKZJLEHUDMQBEX-UHFFFAOYSA-N
XLogP3.96
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid (CID 166011724) is 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid is COc1nc(N2CC3(CCCO3)C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl.
What is the InChIKey of 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid?
The InChIKey is FKZJLEHUDMQBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-28-19-12(3-4-18(24-19)25-10-21(11-25)5-2-6-29-21)13-7-14-15(20(26)27)9-23-17(14)8-16(13)22/h3-4,7-9,23H,2,5-6,10-11H2,1H3,(H,26,27).
What are the key properties of 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid has a molecular weight of 413.86 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-methoxy-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 166011724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).