methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate

C24H31NO4 — CID 11632670

IUPACmethyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIInChI=1S/C24H31NO4/c1-23(2)21(24(23,3)4)20(26)18-14-25(13-15-8-10-29-11-9-15)19-12-16(22(27)28-5)6-7-17(18)19/h6-7,12,14-15,21H,8-11,13H2,1-5H3
InChIKeyJAIPFCNJVNJMDU-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.72
Rot. Bonds5

About methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate

methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate (PubChem CID 11632670) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate
PubChem CID11632670
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIInChI=1S/C24H31NO4/c1-23(2)21(24(23,3)4)20(26)18-14-25(13-15-8-10-29-11-9-15)19-12-16(22(27)28-5)6-7-17(18)19/h6-7,12,14-15,21H,8-11,13H2,1-5H3
InChIKeyJAIPFCNJVNJMDU-UHFFFAOYSA-N
XLogP4.72
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate?
The IUPAC name of methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate (CID 11632670) is methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate is COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1.
What is the InChIKey of methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate?
The InChIKey is JAIPFCNJVNJMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-23(2)21(24(23,3)4)20(26)18-14-25(13-15-8-10-29-11-9-15)19-12-16(22(27)28-5)6-7-17(18)19/h6-7,12,14-15,21H,8-11,13H2,1-5H3.
What are the key properties of methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate?
methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxan-4-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indole-6-carboxylate is sourced from PubChem (CID 11632670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).