2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid

C19H18FNO3 — CID 3963041

IUPAC2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3c(C)c(C)ccc3c2CC(=O)O)cc1F
InChIInChI=1S/C19H18FNO3/c1-10-4-6-13-14(9-17(22)23)19(21-18(13)11(10)2)12-5-7-16(24-3)15(20)8-12/h4-8,21H,9H2,1-3H3,(H,22,23)
InChIKeyBNKYNUVBVBWHPQ-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.23
Rot. Bonds4

About 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid

2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid (PubChem CID 3963041) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
PubChem CID3963041
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2[nH]c3c(C)c(C)ccc3c2CC(=O)O)cc1F
InChIInChI=1S/C19H18FNO3/c1-10-4-6-13-14(9-17(22)23)19(21-18(13)11(10)2)12-5-7-16(24-3)15(20)8-12/h4-8,21H,9H2,1-3H3,(H,22,23)
InChIKeyBNKYNUVBVBWHPQ-UHFFFAOYSA-N
XLogP4.23
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(3-ethoxy-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3919080
2-[2-(5-chloro-2-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3378877
2-[2-(3,4-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4620548
2-[6-chloro-2-(4-ethoxy-3-methoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3375280
2-[4,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3528204
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
2-[2-(3-ethoxy-4-methoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3452357
2-[2-(3,4-diethoxyphenyl)-5-methoxy-7-methyl-1H-indol-3-yl]acetic acid
CID 3928874
2-[5-methoxy-7-methyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5207147
2-[5-(3-fluoro-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82304034
2-[2-(5-fluoro-2-methoxyphenyl)-5,7-dimethyl-1H-indol-3-yl]acetic acid
CID 4009632
2-[6-chloro-7-methyl-2-(2,3,4-trimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3521189

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid (CID 3963041) is 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid is COc1ccc(-c2[nH]c3c(C)c(C)ccc3c2CC(=O)O)cc1F.
What is the InChIKey of 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
The InChIKey is BNKYNUVBVBWHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-10-4-6-13-14(9-17(22)23)19(21-18(13)11(10)2)12-5-7-16(24-3)15(20)8-12/h4-8,21H,9H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid?
2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid has a molecular weight of 327.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-4-methoxyphenyl)-6,7-dimethyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 3963041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).