1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one

C16H25NO — CID 102907877

IUPAC1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one
SMILESCC(C)C(Cn1ccc2c1CCCC2=O)C(C)C
InChIInChI=1S/C16H25NO/c1-11(2)14(12(3)4)10-17-9-8-13-15(17)6-5-7-16(13)18/h8-9,11-12,14H,5-7,10H2,1-4H3
InChIKeyJGOCMFVEAVRGLO-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.94
Rot. Bonds4

About 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one

1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one (PubChem CID 102907877) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one
PubChem CID102907877
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one
SMILESCC(C)C(Cn1ccc2c1CCCC2=O)C(C)C
InChIInChI=1S/C16H25NO/c1-11(2)14(12(3)4)10-17-9-8-13-15(17)6-5-7-16(13)18/h8-9,11-12,14H,5-7,10H2,1-4H3
InChIKeyJGOCMFVEAVRGLO-UHFFFAOYSA-N
XLogP3.94
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methoxypropyl)-6,7-dihydro-5H-indol-4-one
CID 102700417
1-[2-[butan-2-yl(methyl)amino]ethyl]-6,7-dihydro-5H-indol-4-one
CID 114134605
1-(2-methoxy-2-methylpropyl)-6,7-dihydro-5H-indol-4-one
CID 104765340
N-(2-methylpropyl)-3-(4-oxo-6,7-dihydro-5H-indol-1-yl)propanamide
CID 113411042
1-(6-methylsulfanylhexyl)-6,7-dihydro-5H-indol-4-one
CID 114124699
N-[3-(4-oxo-6,7-dihydro-5H-indol-1-yl)propyl]methanesulfonamide
CID 114175400
1-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-5H-indol-4-one
CID 106432325
1,1-dimethyl-3-[2-(4-oxo-6,7-dihydro-5H-indol-1-yl)ethyl]urea
CID 83114594
1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-6,7-dihydro-5H-indol-4-one
CID 79238113
1-[(1,3-dimethylpyrazol-4-yl)methyl]-6,7-dihydro-5H-indol-4-one
CID 112671925
1-(thiolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
CID 80586096
1-(dimethylamino)-6,7-dihydro-5H-indol-4-one
CID 83023680

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one (CID 102907877) is 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one is CC(C)C(Cn1ccc2c1CCCC2=O)C(C)C.
What is the InChIKey of 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one?
The InChIKey is JGOCMFVEAVRGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-11(2)14(12(3)4)10-17-9-8-13-15(17)6-5-7-16(13)18/h8-9,11-12,14H,5-7,10H2,1-4H3.
What are the key properties of 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one?
1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one has a molecular weight of 247.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-propan-2-ylbutyl)-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 102907877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).