5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid

C38H35F3N4O5 — CID 69235132

IUPAC5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc5[nH]c(C(=O)O)c(CCCN6CCOCC6)c5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C38H35F3N4O5/c1-23-5-6-26(24(2)18-23)22-45-34(20-32(38(39,40)41)31(21-42)36(45)46)25-7-9-27(10-8-25)50-28-11-12-33-30(19-28)29(35(43-33)37(47)48)4-3-13-44-14-16-49-17-15-44/h5-12,18-20,43H,3-4,13-17,22H2,1-2H3,(H,47,48)
InChIKeyWUHGUUAEDIHNPP-UHFFFAOYSA-N
MW684.72 g/mol
LogP7.31
Rot. Bonds10

About 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid

5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid (PubChem CID 69235132) has the molecular formula C38H35F3N4O5 and a molecular weight of 684.72 g/mol. Its IUPAC name is 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid
PubChem CID69235132
Molecular FormulaC38H35F3N4O5
Molecular Weight684.72 g/mol
Exact Mass684.26
IUPAC Name5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccc5[nH]c(C(=O)O)c(CCCN6CCOCC6)c5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C38H35F3N4O5/c1-23-5-6-26(24(2)18-23)22-45-34(20-32(38(39,40)41)31(21-42)36(45)46)25-7-9-27(10-8-25)50-28-11-12-33-30(19-28)29(35(43-33)37(47)48)4-3-13-44-14-16-49-17-15-44/h5-12,18-20,43H,3-4,13-17,22H2,1-2H3,(H,47,48)
InChIKeyWUHGUUAEDIHNPP-UHFFFAOYSA-N
XLogP7.31
TPSA120.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.72
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid (CID 69235132) is 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid is Cc1ccc(Cn2c(-c3ccc(Oc4ccc5[nH]c(C(=O)O)c(CCCN6CCOCC6)c5c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid?
The InChIKey is WUHGUUAEDIHNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N4O5/c1-23-5-6-26(24(2)18-23)22-45-34(20-32(38(39,40)41)31(21-42)36(45)46)25-7-9-27(10-8-25)50-28-11-12-33-30(19-28)29(35(43-33)37(47)48)4-3-13-44-14-16-49-17-15-44/h5-12,18-20,43H,3-4,13-17,22H2,1-2H3,(H,47,48).
What are the key properties of 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid?
5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid has a molecular weight of 684.72 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-3-(3-morpholin-4-ylpropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 69235132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).