2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid

C26H23ClN2O4 — CID 118738143

IUPAC2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12
InChIInChI=1S/C26H23ClN2O4/c1-29-15-19(12-18-13-20(27)6-10-24(18)33-2)22-14-17(5-9-23(22)29)26(32)28-21-7-3-16(4-8-21)11-25(30)31/h3-10,13-15H,11-12H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyNPSGQUNDXGJKSF-UHFFFAOYSA-N
MW462.93 g/mol
LogP5.31
Rot. Bonds7

About 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid

2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid (PubChem CID 118738143) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid
PubChem CID118738143
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Name2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid
SMILESCOc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12
InChIInChI=1S/C26H23ClN2O4/c1-29-15-19(12-18-13-20(27)6-10-24(18)33-2)22-14-17(5-9-23(22)29)26(32)28-21-7-3-16(4-8-21)11-25(30)31/h3-10,13-15H,11-12H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyNPSGQUNDXGJKSF-UHFFFAOYSA-N
XLogP5.31
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid (CID 118738143) is 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid is COc1ccc(Cl)cc1Cc1cn(C)c2ccc(C(=O)Nc3ccc(CC(=O)O)cc3)cc12.
What is the InChIKey of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid?
The InChIKey is NPSGQUNDXGJKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-29-15-19(12-18-13-20(27)6-10-24(18)33-2)22-14-17(5-9-23(22)29)26(32)28-21-7-3-16(4-8-21)11-25(30)31/h3-10,13-15H,11-12H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid?
2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid has a molecular weight of 462.93 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(5-chloro-2-methoxyphenyl)methyl]-1-methylindole-5-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 118738143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).