N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid

C27H30F3N3O3 — CID 24752345

IUPACN-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(-c2cccc3c(CCCNCc4ccco4)n(C)nc23)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-17-14-18(2)24(19(3)15-17)22-10-5-9-21-23(28(4)27-25(21)22)11-6-12-26-16-20-8-7-13-29-20;3-2(4,5)1(6)7/h5,7-10,13-15,26H,6,11-12,16H2,1-4H3;(H,6,7)
InChIKeyXNJWKOWZLJLTAS-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.11
Rot. Bonds7

About N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid

N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 24752345) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID24752345
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC NameN-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(-c2cccc3c(CCCNCc4ccco4)n(C)nc23)c(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-17-14-18(2)24(19(3)15-17)22-10-5-9-21-23(28(4)27-25(21)22)11-6-12-26-16-20-8-7-13-29-20;3-2(4,5)1(6)7/h5,7-10,13-15,26H,6,11-12,16H2,1-4H3;(H,6,7)
InChIKeyXNJWKOWZLJLTAS-UHFFFAOYSA-N
XLogP6.11
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid (CID 24752345) is N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid is Cc1cc(C)c(-c2cccc3c(CCCNCc4ccco4)n(C)nc23)c(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XNJWKOWZLJLTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C2HF3O2/c1-17-14-18(2)24(19(3)15-17)22-10-5-9-21-23(28(4)27-25(21)22)11-6-12-26-16-20-8-7-13-29-20;3-2(4,5)1(6)7/h5,7-10,13-15,26H,6,11-12,16H2,1-4H3;(H,6,7).
What are the key properties of N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid?
N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24752345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).