4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid

C26H21ClN2O6 — CID 137000338

IUPAC4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(C5=CCC(C(=O)O)CC5)cc4)cc23)on1
InChIInChI=1S/C26H21ClN2O6/c1-34-22-12-21(35-29-22)24(30)23-18-10-17(19(27)11-20(18)28-25(23)31)15-6-2-13(3-7-15)14-4-8-16(9-5-14)26(32)33/h2-4,6-7,10-12,16,28,31H,5,8-9H2,1H3,(H,32,33)
InChIKeyZSQJNNDVPGNKND-UHFFFAOYSA-N
MW492.92 g/mol
LogP5.69
Rot. Bonds6

About 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid

4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 137000338) has the molecular formula C26H21ClN2O6 and a molecular weight of 492.92 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID137000338
Molecular FormulaC26H21ClN2O6
Molecular Weight492.92 g/mol
Exact Mass492.11
IUPAC Name4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(C5=CCC(C(=O)O)CC5)cc4)cc23)on1
InChIInChI=1S/C26H21ClN2O6/c1-34-22-12-21(35-29-22)24(30)23-18-10-17(19(27)11-20(18)28-25(23)31)15-6-2-13(3-7-15)14-4-8-16(9-5-14)26(32)33/h2-4,6-7,10-12,16,28,31H,5,8-9H2,1H3,(H,32,33)
InChIKeyZSQJNNDVPGNKND-UHFFFAOYSA-N
XLogP5.69
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid (CID 137000338) is 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(C(=O)c2c(O)[nH]c3cc(Cl)c(-c4ccc(C5=CCC(C(=O)O)CC5)cc4)cc23)on1.
What is the InChIKey of 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZSQJNNDVPGNKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O6/c1-34-22-12-21(35-29-22)24(30)23-18-10-17(19(27)11-20(18)28-25(23)31)15-6-2-13(3-7-15)14-4-8-16(9-5-14)26(32)33/h2-4,6-7,10-12,16,28,31H,5,8-9H2,1H3,(H,32,33).
What are the key properties of 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 492.92 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-hydroxy-3-(3-methoxy-1,2-oxazole-5-carbonyl)-1H-indol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 137000338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).