N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid

C21H22F2N2O5 — CID 90485315

IUPACN-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1ccc2[nH]c(C)c(CCNCc3ccc(F)cc3F)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C19H20F2N2O.C2H2O4/c1-12-16(17-10-15(24-2)5-6-19(17)23-12)7-8-22-11-13-3-4-14(20)9-18(13)21;3-1(4)2(5)6/h3-6,9-10,22-23H,7-8,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVEGHXTYLHNJNDX-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.25
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid

N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid (PubChem CID 90485315) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
PubChem CID90485315
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
SMILESCOc1ccc2[nH]c(C)c(CCNCc3ccc(F)cc3F)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C19H20F2N2O.C2H2O4/c1-12-16(17-10-15(24-2)5-6-19(17)23-12)7-8-22-11-13-3-4-14(20)9-18(13)21;3-1(4)2(5)6/h3-6,9-10,22-23H,7-8,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyVEGHXTYLHNJNDX-UHFFFAOYSA-N
XLogP3.25
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497558
N-(1,3-benzothiazol-2-ylmethyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid
CID 126478720
2,3,4-trifluoro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086126
(2S)-N-[(2,4-difluorophenyl)methyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-8-oxononanamide
CID 69319270
N-[(4-ethoxyphenyl)methyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
CID 45497560
N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-2,4-dimethoxybenzenesulfonamide
CID 113085965
2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4667197
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
N-ethyl-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanamine
CID 82494090
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 45497559
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid (CID 90485315) is N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid is COc1ccc2[nH]c(C)c(CCNCc3ccc(F)cc3F)c2c1.O=C(O)C(=O)O.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
The InChIKey is VEGHXTYLHNJNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O.C2H2O4/c1-12-16(17-10-15(24-2)5-6-19(17)23-12)7-8-22-11-13-3-4-14(20)9-18(13)21;3-1(4)2(5)6/h3-6,9-10,22-23H,7-8,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid?
N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid has a molecular weight of 420.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine;oxalic acid is sourced from PubChem (CID 90485315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).