1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione

C21H23NO3 — CID 2200159

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione
SMILESCc1cccc2c1N(CCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIInChI=1S/C21H23NO3/c1-14-6-5-7-17-18(14)22(20(24)19(17)23)12-13-25-16-10-8-15(9-11-16)21(2,3)4/h5-11H,12-13H2,1-4H3
InChIKeyDZIPPLAQWMWVPW-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.90
Rot. Bonds4

About 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione

1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione (PubChem CID 2200159) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione
PubChem CID2200159
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione
SMILESCc1cccc2c1N(CCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O
InChIInChI=1S/C21H23NO3/c1-14-6-5-7-17-18(14)22(20(24)19(17)23)12-13-25-16-10-8-15(9-11-16)21(2,3)4/h5-11H,12-13H2,1-4H3
InChIKeyDZIPPLAQWMWVPW-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Ethoxybenzoyl)indoline
CID 669395
5-Methyl-1-[3-(4-methylphenoxy)propyl]indole-2,3-dione
CID 2141772
1-[3-(2-Methoxyphenoxy)propyl]-7-methylindole-2,3-dione
CID 2141776
5-Methyl-1-[2-(4-methylphenoxy)ethyl]indole-2,3-dione
CID 2145489
7-Methyl-1-(2-phenoxyethyl)indole-2,3-dione
CID 2145491
7-Methyl-1-(2-(p-tolyloxy)ethyl)indoline-2,3-dione
CID 2145492
5-Methyl-1-(3-(m-tolyloxy)propyl)indoline-2,3-dione
CID 3157305
5-Methyl-1-(3-phenoxypropyl)benzo[d]azolidine-2,3-dione
CID 3157307
1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-methyl-1H-indole-2,3-dione
CID 17582328
1-(4-Isopropoxybenzyl)-5-methyl-1h-indole-2,3-dione
CID 2200105
5-(4-Methoxyphenyl)indoline-2,3-dione
CID 20099743
1-[(4-Methoxyphenyl)methyl]-5-phenylindole-2,3-dione
CID 139255412

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione (CID 2200159) is 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione is Cc1cccc2c1N(CCOc1ccc(C(C)(C)C)cc1)C(=O)C2=O.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione?
The InChIKey is DZIPPLAQWMWVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-14-6-5-7-17-18(14)22(20(24)19(17)23)12-13-25-16-10-8-15(9-11-16)21(2,3)4/h5-11H,12-13H2,1-4H3.
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione?
1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione has a molecular weight of 337.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 2200159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).