1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane

C22H27NO — CID 143773476

IUPAC1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane
SMILESCC.CCCC(=O)c1[nH]c2ccc(Cc3ccccc3)cc2c1C
InChIInChI=1S/C20H21NO.C2H6/c1-3-7-19(22)20-14(2)17-13-16(10-11-18(17)21-20)12-15-8-5-4-6-9-15;1-2/h4-6,8-11,13,21H,3,7,12H2,1-2H3;1-2H3
InChIKeyDNKSJXQLHIVARM-UHFFFAOYSA-N
MW321.46 g/mol
LogP6.08
Rot. Bonds5

About 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane

1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane (PubChem CID 143773476) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane.

Molecular Properties

Compound Name1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane
PubChem CID143773476
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane
SMILESCC.CCCC(=O)c1[nH]c2ccc(Cc3ccccc3)cc2c1C
InChIInChI=1S/C20H21NO.C2H6/c1-3-7-19(22)20-14(2)17-13-16(10-11-18(17)21-20)12-15-8-5-4-6-9-15;1-2/h4-6,8-11,13,21H,3,7,12H2,1-2H3;1-2H3
InChIKeyDNKSJXQLHIVARM-UHFFFAOYSA-N
XLogP6.08
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-3-methyl-1H-indol-2-yl)butan-1-one
CID 162435460
1-(3-methyl-5-phenylmethoxy-1H-indol-2-yl)propan-1-one
CID 143156217
4-[(2,3-dimethyl-1H-indol-5-yl)methyl]-N-phenylbenzamide
CID 129206265
N-benzyl-5-chloro-N-ethyl-3-methyl-1H-indole-2-carboxamide
CID 113204705
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
CID 102170436
4-benzyl-N-(4-benzylphenyl)aniline;3,6-dibenzyl-9H-carbazole
CID 174951048
N-benzyl-N-ethyl-5-methoxy-3-methyl-1H-indole-2-carboxamide
CID 4971091
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
CID 63926854
ethane;1-(5-fluoro-3-methyl-1H-indol-2-yl)-3-methylbutan-1-one
CID 162435430
5-fluoro-3-methyl-1H-indole-2-carboxylic acid
CID 1132967
1,4-dibenzylbenzene;ethane
CID 91406396

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane?
The IUPAC name of 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane (CID 143773476) is 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane.
What is the SMILES notation for 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane?
The canonical SMILES for 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane is CC.CCCC(=O)c1[nH]c2ccc(Cc3ccccc3)cc2c1C.
What is the InChIKey of 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane?
The InChIKey is DNKSJXQLHIVARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO.C2H6/c1-3-7-19(22)20-14(2)17-13-16(10-11-18(17)21-20)12-15-8-5-4-6-9-15;1-2/h4-6,8-11,13,21H,3,7,12H2,1-2H3;1-2H3.
What are the key properties of 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane?
1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane has a molecular weight of 321.46 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-3-methyl-1H-indol-2-yl)butan-1-one;ethane is sourced from PubChem (CID 143773476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).