3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene

C27H39NO2 — CID 168997238

IUPAC3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene
SMILESCCCCCC1(CCCC)C(=O)Nc2ccccc21.CCCOc1ccc(C)cc1
InChIInChI=1S/C17H25NO.C10H14O/c1-3-5-9-13-17(12-6-4-2)14-10-7-8-11-15(14)18-16(17)19;1-3-8-11-10-6-4-9(2)5-7-10/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H,18,19);4-7H,3,8H2,1-2H3
InChIKeyGUELOGXMHITPOW-UHFFFAOYSA-N
MW409.61 g/mol
LogP7.43
Rot. Bonds10

About 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene

3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene (PubChem CID 168997238) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene.

Molecular Properties

Compound Name3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene
PubChem CID168997238
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene
SMILESCCCCCC1(CCCC)C(=O)Nc2ccccc21.CCCOc1ccc(C)cc1
InChIInChI=1S/C17H25NO.C10H14O/c1-3-5-9-13-17(12-6-4-2)14-10-7-8-11-15(14)18-16(17)19;1-3-8-11-10-6-4-9(2)5-7-10/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H,18,19);4-7H,3,8H2,1-2H3
InChIKeyGUELOGXMHITPOW-UHFFFAOYSA-N
XLogP7.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dibutyl-10H-acridine
CID 22754314
5-chloro-3-pentyl-3-propyl-1H-indol-2-one;ethane;1-(1-methylcyclopropyl)-4-propoxybenzene
CID 168997231
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
3-butyl-3-hydroxy-1H-indol-2-one
CID 15744776
4,4-dipentyl-1H-3,1-benzoxazin-2-one
CID 70402861
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
2-[4-(4-methylphenyl)phenyl]-9,9-dioctyl-7-[4-(4-phenylmethoxyphenyl)phenyl]fluorene
CID 130409824
1,4-dipentoxybenzene
CID 18314717
3-fluoro-3-heptyl-1H-quinoline-2,4-dione
CID 2784364
3-butyl-6-[4-[(3-butyl-3-hydroxy-2,4-dioxo-1H-quinolin-6-yl)oxy]butoxy]-3-hydroxy-1H-quinoline-2,4-dione
CID 10530739
CID 4837543
CID 4837543
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene?
The IUPAC name of 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene (CID 168997238) is 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene.
What is the SMILES notation for 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene?
The canonical SMILES for 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene is CCCCCC1(CCCC)C(=O)Nc2ccccc21.CCCOc1ccc(C)cc1.
What is the InChIKey of 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene?
The InChIKey is GUELOGXMHITPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO.C10H14O/c1-3-5-9-13-17(12-6-4-2)14-10-7-8-11-15(14)18-16(17)19;1-3-8-11-10-6-4-9(2)5-7-10/h7-8,10-11H,3-6,9,12-13H2,1-2H3,(H,18,19);4-7H,3,8H2,1-2H3.
What are the key properties of 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene?
3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene has a molecular weight of 409.61 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-pentyl-1H-indol-2-one;1-methyl-4-propoxybenzene is sourced from PubChem (CID 168997238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).