2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid

C23H28ClNO2 — CID 11440554

IUPAC2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid
SMILESCN(CCCC1(c2ccc(Cl)cc2)CC(C)(C)c2ccccc21)CC(=O)O
InChIInChI=1S/C23H28ClNO2/c1-22(2)16-23(17-9-11-18(24)12-10-17,20-8-5-4-7-19(20)22)13-6-14-25(3)15-21(26)27/h4-5,7-12H,6,13-16H2,1-3H3,(H,26,27)
InChIKeyKGPQQENJOWEIII-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.10
Rot. Bonds7

About 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid

2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid (PubChem CID 11440554) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid
PubChem CID11440554
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid
SMILESCN(CCCC1(c2ccc(Cl)cc2)CC(C)(C)c2ccccc21)CC(=O)O
InChIInChI=1S/C23H28ClNO2/c1-22(2)16-23(17-9-11-18(24)12-10-17,20-8-5-4-7-19(20)22)13-6-14-25(3)15-21(26)27/h4-5,7-12H,6,13-16H2,1-3H3,(H,26,27)
InChIKeyKGPQQENJOWEIII-UHFFFAOYSA-N
XLogP5.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid?
The IUPAC name of 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid (CID 11440554) is 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid is CN(CCCC1(c2ccc(Cl)cc2)CC(C)(C)c2ccccc21)CC(=O)O.
What is the InChIKey of 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid?
The InChIKey is KGPQQENJOWEIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-22(2)16-23(17-9-11-18(24)12-10-17,20-8-5-4-7-19(20)22)13-6-14-25(3)15-21(26)27/h4-5,7-12H,6,13-16H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid?
2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid has a molecular weight of 385.94 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-chlorophenyl)-3,3-dimethyl-2H-inden-1-yl]propyl-methylamino]acetic acid is sourced from PubChem (CID 11440554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).