2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole

C21H22N2 — CID 89191157

IUPAC2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole
SMILESC=C1c2cc(CC(C)C)ccc2CN1c1ccc2cc[nH]c2c1
InChIInChI=1S/C21H22N2/c1-14(2)10-16-4-5-18-13-23(15(3)20(18)11-16)19-7-6-17-8-9-22-21(17)12-19/h4-9,11-12,14,22H,3,10,13H2,1-2H3
InChIKeyVPFMAPNTZOSRMQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.36
Rot. Bonds3

About 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole

2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole (PubChem CID 89191157) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole.

Molecular Properties

Compound Name2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole
PubChem CID89191157
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole
SMILESC=C1c2cc(CC(C)C)ccc2CN1c1ccc2cc[nH]c2c1
InChIInChI=1S/C21H22N2/c1-14(2)10-16-4-5-18-13-23(15(3)20(18)11-16)19-7-6-17-8-9-22-21(17)12-19/h4-9,11-12,14,22H,3,10,13H2,1-2H3
InChIKeyVPFMAPNTZOSRMQ-UHFFFAOYSA-N
XLogP5.36
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole?
The IUPAC name of 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole (CID 89191157) is 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole.
What is the SMILES notation for 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole?
The canonical SMILES for 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole is C=C1c2cc(CC(C)C)ccc2CN1c1ccc2cc[nH]c2c1.
What is the InChIKey of 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole?
The InChIKey is VPFMAPNTZOSRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-14(2)10-16-4-5-18-13-23(15(3)20(18)11-16)19-7-6-17-8-9-22-21(17)12-19/h4-9,11-12,14,22H,3,10,13H2,1-2H3.
What are the key properties of 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole?
2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole has a molecular weight of 302.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-6-yl)-3-methylidene-5-(2-methylpropyl)-1H-isoindole is sourced from PubChem (CID 89191157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).