3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

C23H30N2O4 — CID 66952977

IUPAC3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cc2c(n1-c1ccc(C(N)=O)cc1OCCOC(C)C)CC(C)(C)CC2=O
InChIInChI=1S/C23H30N2O4/c1-14(2)28-8-9-29-21-11-16(22(24)27)6-7-18(21)25-15(3)10-17-19(25)12-23(4,5)13-20(17)26/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H2,24,27)
InChIKeyICRMAMXQRQMIOD-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.84
Rot. Bonds7

About 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 66952977) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID66952977
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cc2c(n1-c1ccc(C(N)=O)cc1OCCOC(C)C)CC(C)(C)CC2=O
InChIInChI=1S/C23H30N2O4/c1-14(2)28-8-9-29-21-11-16(22(24)27)6-7-18(21)25-15(3)10-17-19(25)12-23(4,5)13-20(17)26/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H2,24,27)
InChIKeyICRMAMXQRQMIOD-UHFFFAOYSA-N
XLogP3.84
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 66952977) is 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is Cc1cc2c(n1-c1ccc(C(N)=O)cc1OCCOC(C)C)CC(C)(C)CC2=O.
What is the InChIKey of 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is ICRMAMXQRQMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14(2)28-8-9-29-21-11-16(22(24)27)6-7-18(21)25-15(3)10-17-19(25)12-23(4,5)13-20(17)26/h6-7,10-11,14H,8-9,12-13H2,1-5H3,(H2,24,27).
What are the key properties of 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 398.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yloxyethoxy)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 66952977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).