6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid

C23H21NO4 — CID 145438462

IUPAC6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid
SMILESCOC1(C(C)=O)C=CC2=C(C(=O)O)CN(Cc3ccc4ccccc4c3)C2=C1
InChIInChI=1S/C23H21NO4/c1-15(25)23(28-2)10-9-19-20(22(26)27)14-24(21(19)12-23)13-16-7-8-17-5-3-4-6-18(17)11-16/h3-12H,13-14H2,1-2H3,(H,26,27)
InChIKeyMVONDFKASKIWBF-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.46
Rot. Bonds5

About 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid

6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid (PubChem CID 145438462) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid
PubChem CID145438462
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid
SMILESCOC1(C(C)=O)C=CC2=C(C(=O)O)CN(Cc3ccc4ccccc4c3)C2=C1
InChIInChI=1S/C23H21NO4/c1-15(25)23(28-2)10-9-19-20(22(26)27)14-24(21(19)12-23)13-16-7-8-17-5-3-4-6-18(17)11-16/h3-12H,13-14H2,1-2H3,(H,26,27)
InChIKeyMVONDFKASKIWBF-UHFFFAOYSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid?
The IUPAC name of 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid (CID 145438462) is 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid.
What is the SMILES notation for 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid?
The canonical SMILES for 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid is COC1(C(C)=O)C=CC2=C(C(=O)O)CN(Cc3ccc4ccccc4c3)C2=C1.
What is the InChIKey of 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid?
The InChIKey is MVONDFKASKIWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-15(25)23(28-2)10-9-19-20(22(26)27)14-24(21(19)12-23)13-16-7-8-17-5-3-4-6-18(17)11-16/h3-12H,13-14H2,1-2H3,(H,26,27).
What are the key properties of 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid?
6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-6-methoxy-1-(naphthalen-2-ylmethyl)-2H-indole-3-carboxylic acid is sourced from PubChem (CID 145438462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).