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2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid

C24H31NO4 — CID 122436820

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid
SMILESCc1c(C(=O)C2C(C)(C)C2(C)C)c2cc(C(=O)O)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H31NO4/c1-14-19(20(26)21-23(2,3)24(21,4)5)17-12-16(22(27)28)6-7-18(17)25(14)13-15-8-10-29-11-9-15/h6-7,12,15,21H,8-11,13H2,1-5H3,(H,27,28)
InChIKeyUBKVALWUXOVHFW-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.94
Rot. Bonds5

About 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid

2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid (PubChem CID 122436820) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid
PubChem CID122436820
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid
SMILESCc1c(C(=O)C2C(C)(C)C2(C)C)c2cc(C(=O)O)ccc2n1CC1CCOCC1
InChIInChI=1S/C24H31NO4/c1-14-19(20(26)21-23(2,3)24(21,4)5)17-12-16(22(27)28)6-7-18(17)25(14)13-15-8-10-29-11-9-15/h6-7,12,15,21H,8-11,13H2,1-5H3,(H,27,28)
InChIKeyUBKVALWUXOVHFW-UHFFFAOYSA-N
XLogP4.94
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid?
The IUPAC name of 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid (CID 122436820) is 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid?
The canonical SMILES for 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid is Cc1c(C(=O)C2C(C)(C)C2(C)C)c2cc(C(=O)O)ccc2n1CC1CCOCC1.
What is the InChIKey of 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid?
The InChIKey is UBKVALWUXOVHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-14-19(20(26)21-23(2,3)24(21,4)5)17-12-16(22(27)28)6-7-18(17)25(14)13-15-8-10-29-11-9-15/h6-7,12,15,21H,8-11,13H2,1-5H3,(H,27,28).
What are the key properties of 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid?
2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-5-carboxylic acid is sourced from PubChem (CID 122436820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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