3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid

C23H18ClNO4 — CID 10787582

IUPAC3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2ccc3cc(Oc4ccc(C(=O)O)cc4Cl)ccc32)cc1
InChIInChI=1S/C23H18ClNO4/c1-28-18-5-2-15(3-6-18)14-25-11-10-16-12-19(7-8-21(16)25)29-22-9-4-17(23(26)27)13-20(22)24/h2-13H,14H2,1H3,(H,26,27)
InChIKeyNRQVHGPLKNTVSZ-UHFFFAOYSA-N
MW407.85 g/mol
LogP5.84
Rot. Bonds6

About 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid

3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid (PubChem CID 10787582) has the molecular formula C23H18ClNO4 and a molecular weight of 407.85 g/mol. Its IUPAC name is 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
PubChem CID10787582
Molecular FormulaC23H18ClNO4
Molecular Weight407.85 g/mol
Exact Mass407.09
IUPAC Name3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid
SMILESCOc1ccc(Cn2ccc3cc(Oc4ccc(C(=O)O)cc4Cl)ccc32)cc1
InChIInChI=1S/C23H18ClNO4/c1-28-18-5-2-15(3-6-18)14-25-11-10-16-12-19(7-8-21(16)25)29-22-9-4-17(23(26)27)13-20(22)24/h2-13H,14H2,1H3,(H,26,27)
InChIKeyNRQVHGPLKNTVSZ-UHFFFAOYSA-N
XLogP5.84
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.85
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methoxyphenyl)methyl]indole-5-carboxylic acid
CID 63748947
4-(1-butylindol-5-yl)oxy-3-chlorobenzoic acid
CID 10665094
1-[(4-chlorophenyl)methyl]indole-5-carboxylic acid
CID 63748052
4-[(5-chloroindol-1-yl)methyl]benzoic acid
CID 63879545
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
1-[(4-iodophenyl)methyl]indole-5-carboxylic acid
CID 65477829
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzoic acid
CID 102912731
4-[(5-bromoindol-1-yl)methyl]benzoic acid
CID 4576218
[4-[(5-methoxyindol-1-yl)methyl]phenoxy]boronic acid
CID 169006286
3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzoic acid
CID 102670073
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
4-chloro-3-[2-(4-methoxyphenyl)ethoxy]benzoic acid
CID 22052474

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid?
The IUPAC name of 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid (CID 10787582) is 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid.
What is the SMILES notation for 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid?
The canonical SMILES for 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid is COc1ccc(Cn2ccc3cc(Oc4ccc(C(=O)O)cc4Cl)ccc32)cc1.
What is the InChIKey of 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid?
The InChIKey is NRQVHGPLKNTVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4/c1-28-18-5-2-15(3-6-18)14-25-11-10-16-12-19(7-8-21(16)25)29-22-9-4-17(23(26)27)13-20(22)24/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid?
3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid has a molecular weight of 407.85 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[(4-methoxyphenyl)methyl]indol-5-yl]oxybenzoic acid is sourced from PubChem (CID 10787582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).