2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid

C18H16ClNO4 — CID 3275365

IUPAC2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cccc(-c2[nH]c3ccc(Cl)cc3c2CC(=O)O)c1OC
InChIInChI=1S/C18H16ClNO4/c1-23-15-5-3-4-11(18(15)24-2)17-13(9-16(21)22)12-8-10(19)6-7-14(12)20-17/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyREHFRVRCKPRQIH-UHFFFAOYSA-N
MW345.78 g/mol
LogP4.13
Rot. Bonds5

About 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid

2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 3275365) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
PubChem CID3275365
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cccc(-c2[nH]c3ccc(Cl)cc3c2CC(=O)O)c1OC
InChIInChI=1S/C18H16ClNO4/c1-23-15-5-3-4-11(18(15)24-2)17-13(9-16(21)22)12-8-10(19)6-7-14(12)20-17/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyREHFRVRCKPRQIH-UHFFFAOYSA-N
XLogP4.13
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
2-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 4645813
2-[5-chloro-2-(5-chloro-2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3974335
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744
2-[7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3977556
2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5132997
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4667197
2-[5-ethoxy-2-(2-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4004569
3-(carboxymethyl)-2-naphthalen-1-yl-1H-indole-5-carboxylic acid
CID 4683567
2-(4-methoxy-1H-indol-2-yl)acetic acid
CID 28806414

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid (CID 3275365) is 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid is COc1cccc(-c2[nH]c3ccc(Cl)cc3c2CC(=O)O)c1OC.
What is the InChIKey of 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is REHFRVRCKPRQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4/c1-23-15-5-3-4-11(18(15)24-2)17-13(9-16(21)22)12-8-10(19)6-7-14(12)20-17/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid?
2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 345.78 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2,3-dimethoxyphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3275365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).