2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone

C57H92N4O2 — CID 158451990

IUPAC2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1[nH]c2ccccc2c1C.Cc1[nH]c2ccccc2c1C.Cc1c(C(C)O)[nH]c2ccccc12.Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H13NO.C11H11NO.C10H11N.C9H9N.8C2H6/c2*1-7-9-5-3-4-6-10(9)12-11(7)8(2)13;1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-6-10-9-5-3-2-4-8(7)9;8*1-2/h3-6,8,12-13H,1-2H3;3-6,12H,1-2H3;3-6,11H,1-2H3;2-6,10H,1H3;8*1-2H3
InChIKeyHECMWVIJYZRQIP-UHFFFAOYSA-N
MW865.39 g/mol
LogP18.68
Rot. Bonds2

About 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone

2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone (PubChem CID 158451990) has the molecular formula C57H92N4O2 and a molecular weight of 865.39 g/mol. Its IUPAC name is 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone.

Molecular Properties

Compound Name2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone
PubChem CID158451990
Molecular FormulaC57H92N4O2
Molecular Weight865.39 g/mol
Exact Mass864.72
IUPAC Name2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1[nH]c2ccccc2c1C.Cc1[nH]c2ccccc2c1C.Cc1c(C(C)O)[nH]c2ccccc12.Cc1c[nH]c2ccccc12
InChIInChI=1S/C11H13NO.C11H11NO.C10H11N.C9H9N.8C2H6/c2*1-7-9-5-3-4-6-10(9)12-11(7)8(2)13;1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-6-10-9-5-3-2-4-8(7)9;8*1-2/h3-6,8,12-13H,1-2H3;3-6,12H,1-2H3;3-6,11H,1-2H3;2-6,10H,1H3;8*1-2H3
InChIKeyHECMWVIJYZRQIP-UHFFFAOYSA-N
XLogP18.68
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.39
LogP ≤ 518.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone with MolForge

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Related Compounds

methyl acetate;3-methyl-1H-indole
CID 90804638
ethyl acetate;3-methyl-1H-indole
CID 68993310
2-(3-methyl-1H-indol-2-yl)-2-oxoacetic acid
CID 96619133
2,3-dimethyl-1H-indole;ethane;1H-pyrrole
CID 159131567
2,3-dimethyl-1H-indole;molecular hydrogen
CID 142083168
2-amino-1-(3-methyl-1H-indol-2-yl)ethanol
CID 112708805
3-methyl-1H-indole;N-methylmethanamine
CID 68994741
butane;2,3-dimethyl-1H-indole
CID 143059445
1-(3-methyl-5-propan-2-yl-1H-indol-2-yl)ethanone
CID 22097863
3-methyl-2-[(E)-3-(2-methylphenyl)but-2-en-2-yl]-1H-indole
CID 156514569
2-(2-methyl-1H-indol-3-yl)-2-oxo-N,N-di(propan-2-yl)acetamide
CID 7117468
1-(6-hydroxy-3-methyl-1H-indol-2-yl)ethanone
CID 82404714

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone?
The IUPAC name of 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone (CID 158451990) is 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone.
What is the SMILES notation for 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone?
The canonical SMILES for 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone is CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1[nH]c2ccccc2c1C.Cc1[nH]c2ccccc2c1C.Cc1c(C(C)O)[nH]c2ccccc12.Cc1c[nH]c2ccccc12.
What is the InChIKey of 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone?
The InChIKey is HECMWVIJYZRQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C11H11NO.C10H11N.C9H9N.8C2H6/c2*1-7-9-5-3-4-6-10(9)12-11(7)8(2)13;1-7-8(2)11-10-6-4-3-5-9(7)10;1-7-6-10-9-5-3-2-4-8(7)9;8*1-2/h3-6,8,12-13H,1-2H3;3-6,12H,1-2H3;3-6,11H,1-2H3;2-6,10H,1H3;8*1-2H3.
What are the key properties of 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone?
2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone has a molecular weight of 865.39 g/mol, XLogP of 18.68, 2 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-indole;ethane;3-methyl-1H-indole;1-(3-methyl-1H-indol-2-yl)ethanol;1-(3-methyl-1H-indol-2-yl)ethanone is sourced from PubChem (CID 158451990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).