3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid

C27H35NO7 — CID 70420718

IUPAC3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid
SMILESCOc1cc(CCCNCCCC2=Cc3cccc(C)c3C2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H33NO3.C2H2O4/c1-18-8-5-11-21-14-19(15-22(18)21)9-6-12-26-13-7-10-20-16-23(27-2)25(29-4)24(17-20)28-3;3-1(4)2(5)6/h5,8,11,14,16-17,26H,6-7,9-10,12-13,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCSHXZBHDPNQMLW-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.12
Rot. Bonds11

About 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid

3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid (PubChem CID 70420718) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid
PubChem CID70420718
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid
SMILESCOc1cc(CCCNCCCC2=Cc3cccc(C)c3C2)cc(OC)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C25H33NO3.C2H2O4/c1-18-8-5-11-21-14-19(15-22(18)21)9-6-12-26-13-7-10-20-16-23(27-2)25(29-4)24(17-20)28-3;3-1(4)2(5)6/h5,8,11,14,16-17,26H,6-7,9-10,12-13,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyCSHXZBHDPNQMLW-UHFFFAOYSA-N
XLogP4.12
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid?
The IUPAC name of 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid (CID 70420718) is 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid.
What is the SMILES notation for 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid?
The canonical SMILES for 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid is COc1cc(CCCNCCCC2=Cc3cccc(C)c3C2)cc(OC)c1OC.O=C(O)C(=O)O.
What is the InChIKey of 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid?
The InChIKey is CSHXZBHDPNQMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3.C2H2O4/c1-18-8-5-11-21-14-19(15-22(18)21)9-6-12-26-13-7-10-20-16-23(27-2)25(29-4)24(17-20)28-3;3-1(4)2(5)6/h5,8,11,14,16-17,26H,6-7,9-10,12-13,15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid?
3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid has a molecular weight of 485.58 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1H-inden-2-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]propan-1-amine;oxalic acid is sourced from PubChem (CID 70420718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).