5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide

C20H22N2O6S — CID 123940236

IUPAC5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide
SMILESCCC(CC)Oc1cc(Oc2ccc(C)nc2)cc2cc(C(=O)O)[nH]c12.O=S=O
InChIInChI=1S/C20H22N2O4.O2S/c1-4-14(5-2)26-18-10-16(25-15-7-6-12(3)21-11-15)8-13-9-17(20(23)24)22-19(13)18;1-3-2/h6-11,14,22H,4-5H2,1-3H3,(H,23,24);
InChIKeyKLHUJFNBJADBFG-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.26
Rot. Bonds7

About 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide

5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide (PubChem CID 123940236) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide
PubChem CID123940236
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide
SMILESCCC(CC)Oc1cc(Oc2ccc(C)nc2)cc2cc(C(=O)O)[nH]c12.O=S=O
InChIInChI=1S/C20H22N2O4.O2S/c1-4-14(5-2)26-18-10-16(25-15-7-6-12(3)21-11-15)8-13-9-17(20(23)24)22-19(13)18;1-3-2/h6-11,14,22H,4-5H2,1-3H3,(H,23,24);
InChIKeyKLHUJFNBJADBFG-UHFFFAOYSA-N
XLogP4.26
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;sulfur dioxide
CID 123690028
7-hydroxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 58237078
2-[2-[5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]ethanol;sulfur dioxide
CID 123644551
7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 143876568
methyl 7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
CID 58237066
ethyl 5-(4-methylphenoxy)-7-propan-2-yloxy-1H-indole-2-carboxylate;sulfur dioxide
CID 157325314
7-(1-methoxypropan-2-yloxy)-5-(4-methylsulfanylphenoxy)-1H-indole-2-carboxylic acid
CID 143876574
methyl 7-ethoxy-5-[(6-methylsulfanyl-3-pyridinyl)oxy]-1H-indole-2-carboxylate
CID 143876557
ethyl 2-[2-[7-methoxy-5-[(6-methyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetate;sulfur dioxide
CID 158176648
7-methoxy-5-[(5-methyl-2-pyridinyl)oxy]-1H-indole-2-carboxylic acid
CID 58236988
7-(1,3-dimethoxypropan-2-yloxy)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indole-2-carbothioamide
CID 86652843
7-[(6-chloro-2-pyridinyl)methoxy]-5-(4-methylphenoxy)-1H-indole-2-carboxylic acid
CID 58237004

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide (CID 123940236) is 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide is CCC(CC)Oc1cc(Oc2ccc(C)nc2)cc2cc(C(=O)O)[nH]c12.O=S=O.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide?
The InChIKey is KLHUJFNBJADBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.O2S/c1-4-14(5-2)26-18-10-16(25-15-7-6-12(3)21-11-15)8-13-9-17(20(23)24)22-19(13)18;1-3-2/h6-11,14,22H,4-5H2,1-3H3,(H,23,24);.
What are the key properties of 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide?
5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide has a molecular weight of 418.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)oxy]-7-pentan-3-yloxy-1H-indole-2-carboxylic acid;sulfur dioxide is sourced from PubChem (CID 123940236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).