6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid

C20H19ClN4O3 — CID 166011701

IUPAC6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid
SMILESCOc1nc(N2CC3(CNC3)C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-28-18-11(2-3-17(24-18)25-9-20(10-25)7-22-8-20)12-4-13-14(19(26)27)6-23-16(13)5-15(12)21/h2-6,22-23H,7-10H2,1H3,(H,26,27)
InChIKeyOJFNEBZJBCGFLX-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.00
Rot. Bonds4

About 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid

6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid (PubChem CID 166011701) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid
PubChem CID166011701
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid
SMILESCOc1nc(N2CC3(CNC3)C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl
InChIInChI=1S/C20H19ClN4O3/c1-28-18-11(2-3-17(24-18)25-9-20(10-25)7-22-8-20)12-4-13-14(19(26)27)6-23-16(13)5-15(12)21/h2-6,22-23H,7-10H2,1H3,(H,26,27)
InChIKeyOJFNEBZJBCGFLX-UHFFFAOYSA-N
XLogP3.00
TPSA90.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid (CID 166011701) is 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid is COc1nc(N2CC3(CNC3)C2)ccc1-c1cc2c(C(=O)O)c[nH]c2cc1Cl.
What is the InChIKey of 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid?
The InChIKey is OJFNEBZJBCGFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-28-18-11(2-3-17(24-18)25-9-20(10-25)7-22-8-20)12-4-13-14(19(26)27)6-23-16(13)5-15(12)21/h2-6,22-23H,7-10H2,1H3,(H,26,27).
What are the key properties of 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid?
6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid has a molecular weight of 398.85 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-2-methoxy-3-pyridinyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 166011701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).