ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one

C25H36N2O — CID 143783435

IUPACethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one
SMILESC.CC.CC.Cc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C(C)C)c1)C2
InChIInChI=1S/C20H20N2O.2C2H6.CH4/c1-13(2)21-9-8-15-11-17(6-7-19(15)21)22-12-16-5-4-14(3)10-18(16)20(22)23;2*1-2;/h4-11,13H,12H2,1-3H3;2*1-2H3;1H4
InChIKeyTZIGDRNYRACBQA-UHFFFAOYSA-N
MW380.58 g/mol
LogP7.38
Rot. Bonds2

About ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one

ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one (PubChem CID 143783435) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Nameethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one
PubChem CID143783435
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Nameethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one
SMILESC.CC.CC.Cc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C(C)C)c1)C2
InChIInChI=1S/C20H20N2O.2C2H6.CH4/c1-13(2)21-9-8-15-11-17(6-7-19(15)21)22-12-16-5-4-14(3)10-18(16)20(22)23;2*1-2;/h4-11,13H,12H2,1-3H3;2*1-2H3;1H4
InChIKeyTZIGDRNYRACBQA-UHFFFAOYSA-N
XLogP7.38
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one?
The IUPAC name of ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one (CID 143783435) is ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one is C.CC.CC.Cc1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C(C)C)c1)C2.
What is the InChIKey of ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one?
The InChIKey is TZIGDRNYRACBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O.2C2H6.CH4/c1-13(2)21-9-8-15-11-17(6-7-19(15)21)22-12-16-5-4-14(3)10-18(16)20(22)23;2*1-2;/h4-11,13H,12H2,1-3H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one?
ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one has a molecular weight of 380.58 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;6-methyl-2-(1-propan-2-ylindol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 143783435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).