2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid

C26H33NO6 — CID 10004162

IUPAC2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid
SMILESCCN(CCCCC1(C(=O)O)Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C26H33NO6/c1-5-27(17-18-10-6-7-11-21(18)31-2)13-9-8-12-26(25(29)30)16-19-14-22(32-3)23(33-4)15-20(19)24(26)28/h6-7,10-11,14-15H,5,8-9,12-13,16-17H2,1-4H3,(H,29,30)
InChIKeyZZCQUHYOFQDWHJ-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.21
Rot. Bonds12

About 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid

2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid (PubChem CID 10004162) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid
PubChem CID10004162
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid
SMILESCCN(CCCCC1(C(=O)O)Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIInChI=1S/C26H33NO6/c1-5-27(17-18-10-6-7-11-21(18)31-2)13-9-8-12-26(25(29)30)16-19-14-22(32-3)23(33-4)15-20(19)24(26)28/h6-7,10-11,14-15H,5,8-9,12-13,16-17H2,1-4H3,(H,29,30)
InChIKeyZZCQUHYOFQDWHJ-UHFFFAOYSA-N
XLogP4.21
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid?
The IUPAC name of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid (CID 10004162) is 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid.
What is the SMILES notation for 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid?
The canonical SMILES for 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid is CCN(CCCCC1(C(=O)O)Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC.
What is the InChIKey of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid?
The InChIKey is ZZCQUHYOFQDWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO6/c1-5-27(17-18-10-6-7-11-21(18)31-2)13-9-8-12-26(25(29)30)16-19-14-22(32-3)23(33-4)15-20(19)24(26)28/h6-7,10-11,14-15H,5,8-9,12-13,16-17H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid?
2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid has a molecular weight of 455.55 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid is sourced from PubChem (CID 10004162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).