2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate

C21H25NO4 — CID 155773054

IUPAC2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate
SMILESCC(C)c1ccc(Cn2c(C(=O)OCCO)cc3c2CCCC3=O)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)16-8-6-15(7-9-16)13-22-18-4-3-5-20(24)17(18)12-19(22)21(25)26-11-10-23/h6-9,12,14,23H,3-5,10-11,13H2,1-2H3
InChIKeyICVVJYYCWOZXTR-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.33
Rot. Bonds6

About 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate

2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate (PubChem CID 155773054) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate
PubChem CID155773054
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate
SMILESCC(C)c1ccc(Cn2c(C(=O)OCCO)cc3c2CCCC3=O)cc1
InChIInChI=1S/C21H25NO4/c1-14(2)16-8-6-15(7-9-16)13-22-18-4-3-5-20(24)17(18)12-19(22)21(25)26-11-10-23/h6-9,12,14,23H,3-5,10-11,13H2,1-2H3
InChIKeyICVVJYYCWOZXTR-UHFFFAOYSA-N
XLogP3.33
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate?
The IUPAC name of 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate (CID 155773054) is 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate.
What is the SMILES notation for 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate?
The canonical SMILES for 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate is CC(C)c1ccc(Cn2c(C(=O)OCCO)cc3c2CCCC3=O)cc1.
What is the InChIKey of 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate?
The InChIKey is ICVVJYYCWOZXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14(2)16-8-6-15(7-9-16)13-22-18-4-3-5-20(24)17(18)12-19(22)21(25)26-11-10-23/h6-9,12,14,23H,3-5,10-11,13H2,1-2H3.
What are the key properties of 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate?
2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-oxo-1-[(4-propan-2-ylphenyl)methyl]-6,7-dihydro-5H-indole-2-carboxylate is sourced from PubChem (CID 155773054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).