2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid

C25H21ClN2O4 — CID 70985142

IUPAC2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
SMILESCc1cc(NC(=O)c2cc3ccccc3n2C)ccc1Oc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-15-11-18(27-25(31)21-14-17-5-3-4-6-20(17)28(21)2)8-10-22(15)32-23-9-7-16(12-19(23)26)13-24(29)30/h3-12,14H,13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyQZSSUWWXEKWEHZ-UHFFFAOYSA-N
MW448.91 g/mol
LogP5.81
Rot. Bonds6

About 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid

2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid (PubChem CID 70985142) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
PubChem CID70985142
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
SMILESCc1cc(NC(=O)c2cc3ccccc3n2C)ccc1Oc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C25H21ClN2O4/c1-15-11-18(27-25(31)21-14-17-5-3-4-6-20(17)28(21)2)8-10-22(15)32-23-9-7-16(12-19(23)26)13-24(29)30/h3-12,14H,13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyQZSSUWWXEKWEHZ-UHFFFAOYSA-N
XLogP5.81
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid (CID 70985142) is 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid is Cc1cc(NC(=O)c2cc3ccccc3n2C)ccc1Oc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
The InChIKey is QZSSUWWXEKWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-15-11-18(27-25(31)21-14-17-5-3-4-6-20(17)28(21)2)8-10-22(15)32-23-9-7-16(12-19(23)26)13-24(29)30/h3-12,14H,13H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid?
2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid has a molecular weight of 448.91 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[2-methyl-4-[(1-methylindole-2-carbonyl)amino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 70985142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).