2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid

C29H27N3O6 — CID 66657683

IUPAC2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid
SMILESCCOC(=O)c1c(CC(=O)O)n(-c2ccc(OC(C)C)cc2)c2ccc(Oc3nc(C)ccc3C#N)cc12
InChIInChI=1S/C29H27N3O6/c1-5-36-29(35)27-23-14-22(38-28-19(16-30)7-6-18(4)31-28)12-13-24(23)32(25(27)15-26(33)34)20-8-10-21(11-9-20)37-17(2)3/h6-14,17H,5,15H2,1-4H3,(H,33,34)
InChIKeyADYRYLCJVKTMPX-UHFFFAOYSA-N
MW513.55 g/mol
LogP5.59
Rot. Bonds9

About 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid

2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid (PubChem CID 66657683) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid
PubChem CID66657683
Molecular FormulaC29H27N3O6
Molecular Weight513.55 g/mol
Exact Mass513.19
IUPAC Name2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid
SMILESCCOC(=O)c1c(CC(=O)O)n(-c2ccc(OC(C)C)cc2)c2ccc(Oc3nc(C)ccc3C#N)cc12
InChIInChI=1S/C29H27N3O6/c1-5-36-29(35)27-23-14-22(38-28-19(16-30)7-6-18(4)31-28)12-13-24(23)32(25(27)15-26(33)34)20-8-10-21(11-9-20)37-17(2)3/h6-14,17H,5,15H2,1-4H3,(H,33,34)
InChIKeyADYRYLCJVKTMPX-UHFFFAOYSA-N
XLogP5.59
TPSA123.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
CID 1376947
2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
CID 66657621
2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid
CID 58076200
2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
CID 66657650
2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid
CID 66706004
ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-(diethylaminomethyl)-1-(4-methylphenyl)indole-3-carboxylate
CID 11836862
ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657600
ethyl 5-bromo-3-chloro-1-(4-propan-2-yloxyphenyl)indole-2-carboxylate
CID 68696654
ethyl 5-[[3-cyano-4-(4-methylanilino)-2-pyridinyl]oxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 14894142
ethyl 5-(4-chlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-1-(4-piperidin-1-ylphenyl)indole-3-carboxylate
CID 66657710
ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657576
ethyl 2-[5-[(5-nitro-2-pyridinyl)oxy]-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetate
CID 141151394

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid (CID 66657683) is 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid is CCOC(=O)c1c(CC(=O)O)n(-c2ccc(OC(C)C)cc2)c2ccc(Oc3nc(C)ccc3C#N)cc12.
What is the InChIKey of 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid?
The InChIKey is ADYRYLCJVKTMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-5-36-29(35)27-23-14-22(38-28-19(16-30)7-6-18(4)31-28)12-13-24(23)32(25(27)15-26(33)34)20-8-10-21(11-9-20)37-17(2)3/h6-14,17H,5,15H2,1-4H3,(H,33,34).
What are the key properties of 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid?
2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid has a molecular weight of 513.55 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid is sourced from PubChem (CID 66657683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).