2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid

C16H20F2N2O3 — CID 90927445

IUPAC2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1C(C)(F)F
InChIInChI=1S/C16H20F2N2O3/c1-16(17,18)15-12(23-4)6-5-10-14(15)9(7-13(21)22)11(19-10)8-20(2)3/h5-6,19H,7-8H2,1-4H3,(H,21,22)
InChIKeyTYBYEEXVUDLMML-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.98
Rot. Bonds6

About 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid

2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid (PubChem CID 90927445) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
PubChem CID90927445
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid
SMILESCOc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1C(C)(F)F
InChIInChI=1S/C16H20F2N2O3/c1-16(17,18)15-12(23-4)6-5-10-14(15)9(7-13(21)22)11(19-10)8-20(2)3/h5-6,19H,7-8H2,1-4H3,(H,21,22)
InChIKeyTYBYEEXVUDLMML-UHFFFAOYSA-N
XLogP2.98
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(dimethylamino)methyl]-4-fluoro-5-methoxy-1H-indol-3-yl]acetate
CID 58443435
2-[2-(1,1-difluoroethyl)-3-methoxyphenyl]acetic acid
CID 84693330
2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
CID 19919980
2-(2-bromo-3,6-dimethoxyphenyl)acetic acid
CID 84810613
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 4588074
2-[3,6-dimethoxy-2-(methoxymethyl)phenyl]acetic acid
CID 117353050
2-[7-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 84641801
2-(2-bromo-6-hydroxy-3-methoxyphenyl)acetic acid
CID 84806650
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042414

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid (CID 90927445) is 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid is COc1ccc2[nH]c(CN(C)C)c(CC(=O)O)c2c1C(C)(F)F.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
The InChIKey is TYBYEEXVUDLMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-16(17,18)15-12(23-4)6-5-10-14(15)9(7-13(21)22)11(19-10)8-20(2)3/h5-6,19H,7-8H2,1-4H3,(H,21,22).
What are the key properties of 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid?
2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid has a molecular weight of 326.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)-2-[(dimethylamino)methyl]-5-methoxy-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 90927445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).