N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

C22H28N2O3 — CID 24540370

IUPACN-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(C)(C)C)ccc2O)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H28N2O3/c1-12-18-15(10-22(5,6)11-17(18)26)23-19(12)20(27)24-14-9-13(21(2,3)4)7-8-16(14)25/h7-9,23,25H,10-11H2,1-6H3,(H,24,27)
InChIKeyQHTLFANUSQJODC-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.73
Rot. Bonds2

About N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide

N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (PubChem CID 24540370) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
PubChem CID24540370
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(C)(C)C)ccc2O)[nH]c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H28N2O3/c1-12-18-15(10-22(5,6)11-17(18)26)23-19(12)20(27)24-14-9-13(21(2,3)4)7-8-16(14)25/h7-9,23,25H,10-11H2,1-6H3,(H,24,27)
InChIKeyQHTLFANUSQJODC-UHFFFAOYSA-N
XLogP4.73
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide (CID 24540370) is N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is Cc1c(C(=O)Nc2cc(C(C)(C)C)ccc2O)[nH]c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
The InChIKey is QHTLFANUSQJODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-12-18-15(10-22(5,6)11-17(18)26)23-19(12)20(27)24-14-9-13(21(2,3)4)7-8-16(14)25/h7-9,23,25H,10-11H2,1-6H3,(H,24,27).
What are the key properties of N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide?
N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 4.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 24540370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).