1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid

C23H25FN2O3 — CID 69124127

IUPAC1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CCN(C)C)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C23H25FN2O3/c1-16-20(23(27)28)14-26(12-11-25(2)3)22(16)19-10-9-18(24)13-21(19)29-15-17-7-5-4-6-8-17/h4-10,13-14H,11-12,15H2,1-3H3,(H,27,28)
InChIKeyGKRDXFFQHWEFKM-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.44
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid

1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid (PubChem CID 69124127) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid
PubChem CID69124127
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cn(CCN(C)C)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C23H25FN2O3/c1-16-20(23(27)28)14-26(12-11-25(2)3)22(16)19-10-9-18(24)13-21(19)29-15-17-7-5-4-6-8-17/h4-10,13-14H,11-12,15H2,1-3H3,(H,27,28)
InChIKeyGKRDXFFQHWEFKM-UHFFFAOYSA-N
XLogP4.44
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluoro-2-phenylmethoxyphenyl)-4-methyl-1-(2-piperidin-2-ylethyl)pyrrole-3-carboxylic acid
CID 71243915
5-(2-fluorophenyl)-1-(2-hydroxyethyl)-4-methylpyrrole-3-carboxylic acid
CID 67012945
5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
1-[2-(dimethylamino)ethyl]-7-fluoro-4-oxoquinoline-3-carboxylic acid
CID 82248737
1-[(4-fluorophenyl)methyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 21079394
4-fluoro-2-[(3-fluorophenyl)methoxy]benzoic acid
CID 107014381
3-(dimethylamino)-1-(4-fluoro-2-phenylmethoxyphenyl)-2-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 70953639
2-fluoro-5-methyl-4-phenylmethoxybenzoic acid
CID 163198021
1-[4-fluoro-2-(2-phenylmethoxyphenyl)phenyl]ethanone
CID 172649387
1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindole-3-carboxylic acid
CID 10503348
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid (CID 69124127) is 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cn(CCN(C)C)c1-c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid?
The InChIKey is GKRDXFFQHWEFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-16-20(23(27)28)14-26(12-11-25(2)3)22(16)19-10-9-18(24)13-21(19)29-15-17-7-5-4-6-8-17/h4-10,13-14H,11-12,15H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid?
1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid has a molecular weight of 396.46 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(4-fluoro-2-phenylmethoxyphenyl)-4-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 69124127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).