4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one

C33H36N2O3 — CID 22443365

IUPAC4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one
SMILESCCCCCCc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C33H36N2O3/c1-4-5-6-7-13-25-19-28(20-30-31(25)33(2,3)32(36)35-30)37-21-23-11-10-14-27(18-23)38-22-26-17-16-24-12-8-9-15-29(24)34-26/h8-12,14-20H,4-7,13,21-22H2,1-3H3,(H,35,36)
InChIKeyBDTGJYKBSILRIJ-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.75
Rot. Bonds11

About 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one

4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one (PubChem CID 22443365) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one.

Molecular Properties

Compound Name4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one
PubChem CID22443365
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one
SMILESCCCCCCc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc2c1C(C)(C)C(=O)N2
InChIInChI=1S/C33H36N2O3/c1-4-5-6-7-13-25-19-28(20-30-31(25)33(2,3)32(36)35-30)37-21-23-11-10-14-27(18-23)38-22-26-17-16-24-12-8-9-15-29(24)34-26/h8-12,14-20H,4-7,13,21-22H2,1-3H3,(H,35,36)
InChIKeyBDTGJYKBSILRIJ-UHFFFAOYSA-N
XLogP7.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one with MolForge

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Related Compounds

2-[(3-hexylphenoxy)methyl]quinoline
CID 14349142
3,3-dimethyl-6-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one
CID 22443419
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
CID 139921957
2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline
CID 14750519
2-[[4-[[3-(2H-tetrazol-1-ium-5-ylmethoxy)phenyl]methoxy]phenoxy]methyl]quinoline
CID 163467105
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
ethyl 2-methyl-6-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoate
CID 22241520
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
2-[2-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]phenyl]acetic acid
CID 22241469
2-(dodecoxymethyl)quinoline
CID 14754989

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one?
The IUPAC name of 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one (CID 22443365) is 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one.
What is the SMILES notation for 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one?
The canonical SMILES for 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one is CCCCCCc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc2c1C(C)(C)C(=O)N2.
What is the InChIKey of 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one?
The InChIKey is BDTGJYKBSILRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-4-5-6-7-13-25-19-28(20-30-31(25)33(2,3)32(36)35-30)37-21-23-11-10-14-27(18-23)38-22-26-17-16-24-12-8-9-15-29(24)34-26/h8-12,14-20H,4-7,13,21-22H2,1-3H3,(H,35,36).
What are the key properties of 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one?
4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one has a molecular weight of 508.66 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one is sourced from PubChem (CID 22443365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).