2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate

C18H25NO5 — CID 122546805

IUPAC2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate
SMILESCCCCC(CC)COC(=O)N1c2ccccc2CC1OC(=O)O
InChIInChI=1S/C18H25NO5/c1-3-5-8-13(4-2)12-23-17(20)19-15-10-7-6-9-14(15)11-16(19)24-18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)
InChIKeyCRPJUHRQQIIDON-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.42
Rot. Bonds7

About 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate

2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 122546805) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate
PubChem CID122546805
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate
SMILESCCCCC(CC)COC(=O)N1c2ccccc2CC1OC(=O)O
InChIInChI=1S/C18H25NO5/c1-3-5-8-13(4-2)12-23-17(20)19-15-10-7-6-9-14(15)11-16(19)24-18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22)
InChIKeyCRPJUHRQQIIDON-UHFFFAOYSA-N
XLogP4.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate (CID 122546805) is 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate is CCCCC(CC)COC(=O)N1c2ccccc2CC1OC(=O)O.
What is the InChIKey of 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is CRPJUHRQQIIDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-5-8-13(4-2)12-23-17(20)19-15-10-7-6-9-14(15)11-16(19)24-18(21)22/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate?
2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-carboxyoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 122546805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).