1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid

C24H27NO4 — CID 66658701

IUPAC1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1
InChIInChI=1S/C24H27NO4/c1-16(2)23-22(24(26)27)19-14-18(29-21-10-6-7-13-28-21)11-12-20(19)25(23)15-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,16,21H,6-7,10,13,15H2,1-2H3,(H,26,27)
InChIKeyYLLDONGHSFKKDC-UHFFFAOYSA-N
MW393.48 g/mol
LogP5.42
Rot. Bonds6

About 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid

1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid (PubChem CID 66658701) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid
PubChem CID66658701
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1
InChIInChI=1S/C24H27NO4/c1-16(2)23-22(24(26)27)19-14-18(29-21-10-6-7-13-28-21)11-12-20(19)25(23)15-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,16,21H,6-7,10,13,15H2,1-2H3,(H,26,27)
InChIKeyYLLDONGHSFKKDC-UHFFFAOYSA-N
XLogP5.42
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid (CID 66658701) is 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid is CC(C)c1c(C(=O)O)c2cc(OC3CCCCO3)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid?
The InChIKey is YLLDONGHSFKKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-16(2)23-22(24(26)27)19-14-18(29-21-10-6-7-13-28-21)11-12-20(19)25(23)15-17-8-4-3-5-9-17/h3-5,8-9,11-12,14,16,21H,6-7,10,13,15H2,1-2H3,(H,26,27).
What are the key properties of 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid?
1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid has a molecular weight of 393.48 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(oxan-2-yloxy)-2-propan-2-ylindole-3-carboxylic acid is sourced from PubChem (CID 66658701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).